3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid

C23H21F3N6O3 — CID 146451116

IUPAC3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(C(F)(F)F)cc3)c3cccnc32)C1
InChIInChI=1S/C23H21F3N6O3/c1-29-18(21(33)34)11-28-19(29)13-30-10-8-16(12-30)32-20-17(3-2-9-27-20)31(22(32)35)15-6-4-14(5-7-15)23(24,25)26/h2-7,9,11,16H,8,10,12-13H2,1H3,(H,33,34)/t16-/m0/s1
InChIKeyYGPSCMDJSFIZNV-INIZCTEOSA-N
MW486.45 g/mol
LogP3.08
Rot. Bonds5

About 3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid

3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid (PubChem CID 146451116) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid
PubChem CID146451116
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(C(F)(F)F)cc3)c3cccnc32)C1
InChIInChI=1S/C23H21F3N6O3/c1-29-18(21(33)34)11-28-19(29)13-30-10-8-16(12-30)32-20-17(3-2-9-27-20)31(22(32)35)15-6-4-14(5-7-15)23(24,25)26/h2-7,9,11,16H,8,10,12-13H2,1H3,(H,33,34)/t16-/m0/s1
InChIKeyYGPSCMDJSFIZNV-INIZCTEOSA-N
XLogP3.08
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid (CID 146451116) is 3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(C(F)(F)F)cc3)c3cccnc32)C1.
What is the InChIKey of 3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid?
The InChIKey is YGPSCMDJSFIZNV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-29-18(21(33)34)11-28-19(29)13-30-10-8-16(12-30)32-20-17(3-2-9-27-20)31(22(32)35)15-6-4-14(5-7-15)23(24,25)26/h2-7,9,11,16H,8,10,12-13H2,1H3,(H,33,34)/t16-/m0/s1.
What are the key properties of 3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid?
3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid has a molecular weight of 486.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(3S)-3-[2-oxo-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 146451116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).