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

C29H25ClF3N7O3 — CID 166627800

IUPAC6-[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
SMILESCc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3CO)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C29H25ClF3N7O3/c1-13-5-15(7-35-27(13)39-10-16-6-19(16)29(39)43)14(2)40-11-17(8-36-40)37-28(42)25-22(12-41)34-9-21(38-25)23-18(26(32)33)3-4-20(30)24(23)31/h3-5,7-9,11,14,16,19,26,41H,6,10,12H2,1-2H3,(H,37,42)/t14?,16-,19-/m1/s1
InChIKeyZAICGYJCCFAMHG-JDQGPONISA-N
MW612.01 g/mol
LogP5.11
Rot. Bonds8

About 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

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 (PubChem CID 166627800) has the molecular formula C29H25ClF3N7O3 and a molecular weight of 612.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID166627800
Molecular FormulaC29H25ClF3N7O3
Molecular Weight612.01 g/mol
Exact Mass611.17
IUPAC Name6-[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
SMILESCc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3CO)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C29H25ClF3N7O3/c1-13-5-15(7-35-27(13)39-10-16-6-19(16)29(39)43)14(2)40-11-17(8-36-40)37-28(42)25-22(12-41)34-9-21(38-25)23-18(26(32)33)3-4-20(30)24(23)31/h3-5,7-9,11,14,16,19,26,41H,6,10,12H2,1-2H3,(H,37,42)/t14?,16-,19-/m1/s1
InChIKeyZAICGYJCCFAMHG-JDQGPONISA-N
XLogP5.11
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.01
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3CO)cn2)cnc1N1C[C@H]2C[C@H]2C1=O.
What is the InChIKey of 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?
The InChIKey is ZAICGYJCCFAMHG-JDQGPONISA-N. The full InChI is InChI=1S/C29H25ClF3N7O3/c1-13-5-15(7-35-27(13)39-10-16-6-19(16)29(39)43)14(2)40-11-17(8-36-40)37-28(42)25-22(12-41)34-9-21(38-25)23-18(26(32)33)3-4-20(30)24(23)31/h3-5,7-9,11,14,16,19,26,41H,6,10,12H2,1-2H3,(H,37,42)/t14?,16-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 612.01 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166627800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).