2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one

C30H26F4N8O2 — CID 172608695

IUPAC2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one
SMILESCC(=O)N1CCC[C@H]1c1nc2c(C(F)(F)F)cn(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)c(=O)c2[nH]1
InChIInChI=1S/C30H26F4N8O2/c1-15(43)41-9-3-4-23(41)27-37-25-21(30(32,33)34)13-42(29(44)26(25)38-27)24-11-17(10-22(36-24)16-5-6-16)19-8-7-18(31)12-20(19)28-39-35-14-40(28)2/h7-8,10-14,16,23H,3-6,9H2,1-2H3,(H,37,38)/t23-/m0/s1
InChIKeyRKHPIAVRMPPQQG-QHCPKHFHSA-N
MW606.58 g/mol
LogP5.29
Rot. Bonds5

About 2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one

2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one (PubChem CID 172608695) has the molecular formula C30H26F4N8O2 and a molecular weight of 606.58 g/mol. Its IUPAC name is 2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one
PubChem CID172608695
Molecular FormulaC30H26F4N8O2
Molecular Weight606.58 g/mol
Exact Mass606.21
IUPAC Name2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one
SMILESCC(=O)N1CCC[C@H]1c1nc2c(C(F)(F)F)cn(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)c(=O)c2[nH]1
InChIInChI=1S/C30H26F4N8O2/c1-15(43)41-9-3-4-23(41)27-37-25-21(30(32,33)34)13-42(29(44)26(25)38-27)24-11-17(10-22(36-24)16-5-6-16)19-8-7-18(31)12-20(19)28-39-35-14-40(28)2/h7-8,10-14,16,23H,3-6,9H2,1-2H3,(H,37,38)/t23-/m0/s1
InChIKeyRKHPIAVRMPPQQG-QHCPKHFHSA-N
XLogP5.29
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one with MolForge

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Related Compounds

2-cyclopropyl-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-4-one
CID 172608907
3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one
CID 171102168
6-[6-chloro-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 172608828
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole
CID 166557504
1-cyclobutyl-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]methanamine
CID 177367935
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411384
cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol
CID 177367877
N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-3-pyridinyl]methyl]cyclopropanamine
CID 177367967
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one
CID 165411412
4-cyclopropyl-6-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 172608747
4-[2-cyclopropyl-6-(4-cyclopropyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 172608571
cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
CID 166557843

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one (CID 172608695) is 2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one is CC(=O)N1CCC[C@H]1c1nc2c(C(F)(F)F)cn(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)c(=O)c2[nH]1.
What is the InChIKey of 2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one?
The InChIKey is RKHPIAVRMPPQQG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H26F4N8O2/c1-15(43)41-9-3-4-23(41)27-37-25-21(30(32,33)34)13-42(29(44)26(25)38-27)24-11-17(10-22(36-24)16-5-6-16)19-8-7-18(31)12-20(19)28-39-35-14-40(28)2/h7-8,10-14,16,23H,3-6,9H2,1-2H3,(H,37,38)/t23-/m0/s1.
What are the key properties of 2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one?
2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one has a molecular weight of 606.58 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 172608695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).