4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid

C29H30F3N5O2 — CID 90235975

IUPAC4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCC(C)c1ccnc(-c2nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H30F3N5O2/c1-16(2)20-11-12-33-23(13-20)27-36-22-14-24(28(38)39)35-26(34-17(3)19-5-4-6-19)25(22)37(27)15-18-7-9-21(10-8-18)29(30,31)32/h7-14,16-17,19H,4-6,15H2,1-3H3,(H,34,35)(H,38,39)/t17-/m1/s1
InChIKeyUIJGFRZUSRWMSS-QGZVFWFLSA-N
MW537.59 g/mol
LogP6.98
Rot. Bonds8

About 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid

4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 90235975) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID90235975
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC Name4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCC(C)c1ccnc(-c2nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H30F3N5O2/c1-16(2)20-11-12-33-23(13-20)27-36-22-14-24(28(38)39)35-26(34-17(3)19-5-4-6-19)25(22)37(27)15-18-7-9-21(10-8-18)29(30,31)32/h7-14,16-17,19H,4-6,15H2,1-3H3,(H,34,35)(H,38,39)/t17-/m1/s1
InChIKeyUIJGFRZUSRWMSS-QGZVFWFLSA-N
XLogP6.98
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (CID 90235975) is 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid is CC(C)c1ccnc(-c2nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is UIJGFRZUSRWMSS-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-16(2)20-11-12-33-23(13-20)27-36-22-14-24(28(38)39)35-26(34-17(3)19-5-4-6-19)25(22)37(27)15-18-7-9-21(10-8-18)29(30,31)32/h7-14,16-17,19H,4-6,15H2,1-3H3,(H,34,35)(H,38,39)/t17-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 537.59 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 90235975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).