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

C28H22ClF4N7O2 — CID 162520248

IUPAC6-[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
SMILESCc1c([C@H](C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1F
InChIInChI=1S/C28H22ClF4N7O2/c1-12-18(7-35-26(23(12)30)39-10-14-5-17(14)28(39)42)13(2)40-11-15(6-36-40)37-27(41)21-9-34-8-20(38-21)22-16(25(32)33)3-4-19(29)24(22)31/h3-4,6-9,11,13-14,17,25H,5,10H2,1-2H3,(H,37,41)/t13-,14+,17+/m0/s1
InChIKeyCVLQFTRLIWTTNO-JJRVBVJISA-N
MW599.98 g/mol
LogP5.76
Rot. Bonds7

About 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

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 (PubChem CID 162520248) has the molecular formula C28H22ClF4N7O2 and a molecular weight of 599.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID162520248
Molecular FormulaC28H22ClF4N7O2
Molecular Weight599.98 g/mol
Exact Mass599.15
IUPAC Name6-[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
SMILESCc1c([C@H](C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1F
InChIInChI=1S/C28H22ClF4N7O2/c1-12-18(7-35-26(23(12)30)39-10-14-5-17(14)28(39)42)13(2)40-11-15(6-36-40)37-27(41)21-9-34-8-20(38-21)22-16(25(32)33)3-4-19(29)24(22)31/h3-4,6-9,11,13-14,17,25H,5,10H2,1-2H3,(H,37,41)/t13-,14+,17+/m0/s1
InChIKeyCVLQFTRLIWTTNO-JJRVBVJISA-N
XLogP5.76
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.98
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@H](C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1F.
What is the InChIKey of 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?
The InChIKey is CVLQFTRLIWTTNO-JJRVBVJISA-N. The full InChI is InChI=1S/C28H22ClF4N7O2/c1-12-18(7-35-26(23(12)30)39-10-14-5-17(14)28(39)42)13(2)40-11-15(6-36-40)37-27(41)21-9-34-8-20(38-21)22-16(25(32)33)3-4-19(29)24(22)31/h3-4,6-9,11,13-14,17,25H,5,10H2,1-2H3,(H,37,41)/t13-,14+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 599.98 g/mol, XLogP of 5.76, 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]-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 is sourced from PubChem (CID 162520248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).