6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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

C29H24ClFN8O2 — CID 162520063

IUPAC6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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
SMILESCc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(C#N)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C29H24ClFN8O2/c1-14-6-18(9-34-27(14)38-12-19-7-21(19)29(38)41)16(3)39-13-20(10-35-39)36-28(40)26-15(2)33-11-23(37-26)24-17(8-32)4-5-22(30)25(24)31/h4-6,9-11,13,16,19,21H,7,12H2,1-3H3,(H,36,40)/t16?,19-,21-/m1/s1
InChIKeyBVIDABUHKFIJPH-MUVQZQTDSA-N
MW571.02 g/mol
LogP4.86
Rot. Bonds6

About 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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

6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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 (PubChem CID 162520063) has the molecular formula C29H24ClFN8O2 and a molecular weight of 571.02 g/mol. Its IUPAC name is 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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.

Molecular Properties

Compound Name6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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
PubChem CID162520063
Molecular FormulaC29H24ClFN8O2
Molecular Weight571.02 g/mol
Exact Mass570.17
IUPAC Name6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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
SMILESCc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(C#N)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C29H24ClFN8O2/c1-14-6-18(9-34-27(14)38-12-19-7-21(19)29(38)41)16(3)39-13-20(10-35-39)36-28(40)26-15(2)33-11-23(37-26)24-17(8-32)4-5-22(30)25(24)31/h4-6,9-11,13,16,19,21H,7,12H2,1-3H3,(H,36,40)/t16?,19-,21-/m1/s1
InChIKeyBVIDABUHKFIJPH-MUVQZQTDSA-N
XLogP4.86
TPSA129.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.02
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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?
The IUPAC name of 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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 162520063) is 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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.
What is the SMILES notation for 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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?
The canonical SMILES for 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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 is Cc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(C#N)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O.
What is the InChIKey of 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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?
The InChIKey is BVIDABUHKFIJPH-MUVQZQTDSA-N. The full InChI is InChI=1S/C29H24ClFN8O2/c1-14-6-18(9-34-27(14)38-12-19-7-21(19)29(38)41)16(3)39-13-20(10-35-39)36-28(40)26-15(2)33-11-23(37-26)24-17(8-32)4-5-22(30)25(24)31/h4-6,9-11,13,16,19,21H,7,12H2,1-3H3,(H,36,40)/t16?,19-,21-/m1/s1.
What are the key properties of 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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?
6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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 has a molecular weight of 571.02 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-6-cyano-2-fluorophenyl)-3-methyl-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 is sourced from PubChem (CID 162520063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).