(1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C21H25F3N8O2 — CID 118878325

IUPAC(1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)NCC(F)(F)F)n2)cc1C
InChIInChI=1S/C21H25F3N8O2/c1-12-7-13(8-27-17(12)18(33)25-2)29-19-26-6-5-16(30-19)31-9-14-3-4-15(10-31)32(14)20(34)28-11-21(22,23)24/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,25,33)(H,28,34)(H,26,29,30)/t14-,15+
InChIKeyFSKSWECVEGBILU-GASCZTMLSA-N
MW478.48 g/mol
LogP2.21
Rot. Bonds5

About (1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

(1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 118878325) has the molecular formula C21H25F3N8O2 and a molecular weight of 478.48 g/mol. Its IUPAC name is (1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID118878325
Molecular FormulaC21H25F3N8O2
Molecular Weight478.48 g/mol
Exact Mass478.21
IUPAC Name(1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)NCC(F)(F)F)n2)cc1C
InChIInChI=1S/C21H25F3N8O2/c1-12-7-13(8-27-17(12)18(33)25-2)29-19-26-6-5-16(30-19)31-9-14-3-4-15(10-31)32(14)20(34)28-11-21(22,23)24/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,25,33)(H,28,34)(H,26,29,30)/t14-,15+
InChIKeyFSKSWECVEGBILU-GASCZTMLSA-N
XLogP2.21
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 118878325) is (1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)NCC(F)(F)F)n2)cc1C.
What is the InChIKey of (1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is FSKSWECVEGBILU-GASCZTMLSA-N. The full InChI is InChI=1S/C21H25F3N8O2/c1-12-7-13(8-27-17(12)18(33)25-2)29-19-26-6-5-16(30-19)31-9-14-3-4-15(10-31)32(14)20(34)28-11-21(22,23)24/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,25,33)(H,28,34)(H,26,29,30)/t14-,15+.
What are the key properties of (1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
(1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-[[5-methyl-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 118878325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).