6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C29H25ClF3N7O2 — CID 166898766

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1nc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)ccc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C29H25ClF3N7O2/c1-13-23(39-11-16-8-19(16)29(39)42)7-6-21(36-13)15(3)40-12-17(9-35-40)37-28(41)26-14(2)34-10-22(38-26)24-18(27(32)33)4-5-20(30)25(24)31/h4-7,9-10,12,15-16,19,27H,8,11H2,1-3H3,(H,37,41)/t15?,16-,19-/m1/s1
InChIKeyVPGRJDRJCGQFDU-HFLHWUEFSA-N
MW596.01 g/mol
LogP5.93
Rot. Bonds7

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 166898766) has the molecular formula C29H25ClF3N7O2 and a molecular weight of 596.01 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID166898766
Molecular FormulaC29H25ClF3N7O2
Molecular Weight596.01 g/mol
Exact Mass595.17
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1nc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)ccc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C29H25ClF3N7O2/c1-13-23(39-11-16-8-19(16)29(39)42)7-6-21(36-13)15(3)40-12-17(9-35-40)37-28(41)26-14(2)34-10-22(38-26)24-18(27(32)33)4-5-20(30)25(24)31/h4-7,9-10,12,15-16,19,27H,8,11H2,1-3H3,(H,37,41)/t15?,16-,19-/m1/s1
InChIKeyVPGRJDRJCGQFDU-HFLHWUEFSA-N
XLogP5.93
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.01
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

Factor D inhibitor 6
CID 68283608
CID 118286035
CID 118286035
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 162520090
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 162520248
Plasma kallikrein-IN-2
CID 162520326
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(hydroxymethyl)-N-[1-[1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 166627800
6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
CID 166632971
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1R,2S,5S)-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 168276004
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1R,2S,5S)-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 168287658
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1R,2S,5S)-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 168297908
1-[2-[(1R,3S,5R)-3-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009743
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(2,2-difluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285618

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 166898766) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1nc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)ccc1N1C[C@H]2C[C@H]2C1=O.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is VPGRJDRJCGQFDU-HFLHWUEFSA-N. The full InChI is InChI=1S/C29H25ClF3N7O2/c1-13-23(39-11-16-8-19(16)29(39)42)7-6-21(36-13)15(3)40-12-17(9-35-40)37-28(41)26-14(2)34-10-22(38-26)24-18(27(32)33)4-5-20(30)25(24)31/h4-7,9-10,12,15-16,19,27H,8,11H2,1-3H3,(H,37,41)/t15?,16-,19-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 596.01 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[6-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 166898766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).