4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

C24H25F3N6O2 — CID 175990181

IUPAC4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3C[C@H]4CC[C@@H](C3)N4CC(F)(F)F)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H25F3N6O2/c1-14-10-28-23(31-21(14)15-2-4-16(5-3-15)22(34)35)30-17-11-29-33(12-17)20-8-18-6-7-19(9-20)32(18)13-24(25,26)27/h2-5,10-12,18-20H,6-9,13H2,1H3,(H,34,35)(H,28,30,31)/t18-,19+,20?
InChIKeyGJFMVCFEEACQHT-YOFSQIOKSA-N
MW486.50 g/mol
LogP4.82
Rot. Bonds6

About 4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 175990181) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID175990181
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3C[C@H]4CC[C@@H](C3)N4CC(F)(F)F)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H25F3N6O2/c1-14-10-28-23(31-21(14)15-2-4-16(5-3-15)22(34)35)30-17-11-29-33(12-17)20-8-18-6-7-19(9-20)32(18)13-24(25,26)27/h2-5,10-12,18-20H,6-9,13H2,1H3,(H,34,35)(H,28,30,31)/t18-,19+,20?
InChIKeyGJFMVCFEEACQHT-YOFSQIOKSA-N
XLogP4.82
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 175990181) is 4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(C3C[C@H]4CC[C@@H](C3)N4CC(F)(F)F)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is GJFMVCFEEACQHT-YOFSQIOKSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-14-10-28-23(31-21(14)15-2-4-16(5-3-15)22(34)35)30-17-11-29-33(12-17)20-8-18-6-7-19(9-20)32(18)13-24(25,26)27/h2-5,10-12,18-20H,6-9,13H2,1H3,(H,34,35)(H,28,30,31)/t18-,19+,20?.
What are the key properties of 4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 486.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[[1-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 175990181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).