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

C29H25ClF3N7O2 — CID 162520175

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1c(C(C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1C
InChIInChI=1S/C29H25ClF3N7O2/c1-13-14(2)27(39-11-16-6-19(16)29(39)42)35-8-20(13)15(3)40-12-17(7-36-40)37-28(41)23-10-34-9-22(38-23)24-18(26(32)33)4-5-21(30)25(24)31/h4-5,7-10,12,15-16,19,26H,6,11H2,1-3H3,(H,37,41)/t15?,16-,19-/m1/s1
InChIKeyBHKJUCWCWRSZFB-HFLHWUEFSA-N
MW596.01 g/mol
LogP5.93
Rot. Bonds7

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-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-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 162520175) 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]-N-[1-[1-[4,5-dimethyl-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-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID162520175
Molecular FormulaC29H25ClF3N7O2
Molecular Weight596.01 g/mol
Exact Mass595.17
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1c(C(C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1C
InChIInChI=1S/C29H25ClF3N7O2/c1-13-14(2)27(39-11-16-6-19(16)29(39)42)35-8-20(13)15(3)40-12-17(7-36-40)37-28(41)23-10-34-9-22(38-23)24-18(26(32)33)4-5-21(30)25(24)31/h4-5,7-10,12,15-16,19,26H,6,11H2,1-3H3,(H,37,41)/t15?,16-,19-/m1/s1
InChIKeyBHKJUCWCWRSZFB-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]-N-[1-[1-[4,5-dimethyl-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-[1-[4,5-dimethyl-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-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 162520175) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-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-[1-[4,5-dimethyl-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-[1-[4,5-dimethyl-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(C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1C.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-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 BHKJUCWCWRSZFB-HFLHWUEFSA-N. The full InChI is InChI=1S/C29H25ClF3N7O2/c1-13-14(2)27(39-11-16-6-19(16)29(39)42)35-8-20(13)15(3)40-12-17(7-36-40)37-28(41)23-10-34-9-22(38-23)24-18(26(32)33)4-5-21(30)25(24)31/h4-5,7-10,12,15-16,19,26H,6,11H2,1-3H3,(H,37,41)/t15?,16-,19-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-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-[1-[4,5-dimethyl-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 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]-N-[1-[1-[4,5-dimethyl-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 162520175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).