(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen

C57H78F9N21O3 — CID 167705717

IUPAC(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen
SMILESCc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/3C19H22F3N7O.6H2/c3*1-11-7-23-17(26-13-8-25-28(2)9-13)27-16(11)12-5-14-3-4-15(6-12)29(14)18(30)24-10-19(20,21)22;;;;;;/h3*5,7-9,14-15H,3-4,6,10H2,1-2H3,(H,24,30)(H,23,26,27);6*1H/t2*14-,15+;;;;;;;/m10......./s1
InChIKeyZBKKFCMYMRXXIQ-UAWZNYMBSA-N
MW1276.38 g/mol
LogP10.94
Rot. Bonds12

About (1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen

(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen (PubChem CID 167705717) has the molecular formula C57H78F9N21O3 and a molecular weight of 1276.38 g/mol. Its IUPAC name is (1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen
PubChem CID167705717
Molecular FormulaC57H78F9N21O3
Molecular Weight1276.38 g/mol
Exact Mass1275.65
IUPAC Name(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen
SMILESCc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/3C19H22F3N7O.6H2/c3*1-11-7-23-17(26-13-8-25-28(2)9-13)27-16(11)12-5-14-3-4-15(6-12)29(14)18(30)24-10-19(20,21)22;;;;;;/h3*5,7-9,14-15H,3-4,6,10H2,1-2H3,(H,24,30)(H,23,26,27);6*1H/t2*14-,15+;;;;;;;/m10......./s1
InChIKeyZBKKFCMYMRXXIQ-UAWZNYMBSA-N
XLogP10.94
TPSA263.91 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001276.38
LogP ≤ 510.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 156067276
3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 156091361
(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 156091369
(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 156091371
(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 156091419
3-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 156091425
3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 156091429
(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 156091478
3-[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 156091548
(9S)-5-(2-methyl-4-pyridinyl)-N-(4-pyrrolidin-1-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157421670
[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;methyl thiohypofluorite
CID 167542797
4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one);3,3,3-trifluoropropyl formate
CID 167549673

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen?
The IUPAC name of (1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen (CID 167705717) is (1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen.
What is the SMILES notation for (1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen?
The canonical SMILES for (1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen is Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen?
The InChIKey is ZBKKFCMYMRXXIQ-UAWZNYMBSA-N. The full InChI is InChI=1S/3C19H22F3N7O.6H2/c3*1-11-7-23-17(26-13-8-25-28(2)9-13)27-16(11)12-5-14-3-4-15(6-12)29(14)18(30)24-10-19(20,21)22;;;;;;/h3*5,7-9,14-15H,3-4,6,10H2,1-2H3,(H,24,30)(H,23,26,27);6*1H/t2*14-,15+;;;;;;;/m10......./s1.
What are the key properties of (1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen?
(1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen has a molecular weight of 1276.38 g/mol, XLogP of 10.94, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen is sourced from PubChem (CID 167705717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).