4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid

C30H32F3N5O2 — CID 86724466

IUPAC4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCc1c(C(=O)O)nc(N[C@H](C)C2CCC2)c2c1nc(-c1cc(C(C)C)ccn1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H32F3N5O2/c1-16(2)21-12-13-34-23(14-21)28-37-24-17(3)25(29(39)40)36-27(35-18(4)20-6-5-7-20)26(24)38(28)15-19-8-10-22(11-9-19)30(31,32)33/h8-14,16,18,20H,5-7,15H2,1-4H3,(H,35,36)(H,39,40)/t18-/m1/s1
InChIKeyLXQKWZSKYQEDSA-GOSISDBHSA-N
MW551.61 g/mol
LogP7.29
Rot. Bonds8

About 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-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]-7-methyl-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 86724466) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-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]-7-methyl-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID86724466
Molecular FormulaC30H32F3N5O2
Molecular Weight551.61 g/mol
Exact Mass551.25
IUPAC Name4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCc1c(C(=O)O)nc(N[C@H](C)C2CCC2)c2c1nc(-c1cc(C(C)C)ccn1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H32F3N5O2/c1-16(2)21-12-13-34-23(14-21)28-37-24-17(3)25(29(39)40)36-27(35-18(4)20-6-5-7-20)26(24)38(28)15-19-8-10-22(11-9-19)30(31,32)33/h8-14,16,18,20H,5-7,15H2,1-4H3,(H,35,36)(H,39,40)/t18-/m1/s1
InChIKeyLXQKWZSKYQEDSA-GOSISDBHSA-N
XLogP7.29
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-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]-7-methyl-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]-7-methyl-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (CID 86724466) is 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-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]-7-methyl-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]-7-methyl-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid is Cc1c(C(=O)O)nc(N[C@H](C)C2CCC2)c2c1nc(-c1cc(C(C)C)ccn1)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-2-(4-propan-2-yl-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is LXQKWZSKYQEDSA-GOSISDBHSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-16(2)21-12-13-34-23(14-21)28-37-24-17(3)25(29(39)40)36-27(35-18(4)20-6-5-7-20)26(24)38(28)15-19-8-10-22(11-9-19)30(31,32)33/h8-14,16,18,20H,5-7,15H2,1-4H3,(H,35,36)(H,39,40)/t18-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-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]-7-methyl-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 551.61 g/mol, XLogP of 7.29, 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]-7-methyl-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 86724466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).