6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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

C30H25ClF5N7O3 — CID 162520272

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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
SMILESCc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn([C@H](C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(OC(F)F)c2C)c1
InChIInChI=1S/C30H25ClF5N7O3/c1-12-19(8-38-27(25(12)46-30(35)36)42-10-15-6-18(15)29(42)45)14(3)43-11-16(7-39-43)40-28(44)24-13(2)37-9-21(41-24)22-17(26(33)34)4-5-20(31)23(22)32/h4-5,7-9,11,14-15,18,26,30H,6,10H2,1-3H3,(H,40,44)/t14-,15-,18-/m1/s1
InChIKeyYZMANIBEIMBHDE-IIDMSEBBSA-N
MW662.02 g/mol
LogP6.53
Rot. Bonds9

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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 (PubChem CID 162520272) has the molecular formula C30H25ClF5N7O3 and a molecular weight of 662.02 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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
PubChem CID162520272
Molecular FormulaC30H25ClF5N7O3
Molecular Weight662.02 g/mol
Exact Mass661.16
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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
SMILESCc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn([C@H](C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(OC(F)F)c2C)c1
InChIInChI=1S/C30H25ClF5N7O3/c1-12-19(8-38-27(25(12)46-30(35)36)42-10-15-6-18(15)29(42)45)14(3)43-11-16(7-39-43)40-28(44)24-13(2)37-9-21(41-24)22-17(26(33)34)4-5-20(31)23(22)32/h4-5,7-9,11,14-15,18,26,30H,6,10H2,1-3H3,(H,40,44)/t14-,15-,18-/m1/s1
InChIKeyYZMANIBEIMBHDE-IIDMSEBBSA-N
XLogP6.53
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.02
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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 162520272) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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 is Cc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn([C@H](C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(OC(F)F)c2C)c1.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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?
The InChIKey is YZMANIBEIMBHDE-IIDMSEBBSA-N. The full InChI is InChI=1S/C30H25ClF5N7O3/c1-12-19(8-38-27(25(12)46-30(35)36)42-10-15-6-18(15)29(42)45)14(3)43-11-16(7-39-43)40-28(44)24-13(2)37-9-21(41-24)22-17(26(33)34)4-5-20(31)23(22)32/h4-5,7-9,11,14-15,18,26,30H,6,10H2,1-3H3,(H,40,44)/t14-,15-,18-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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 has a molecular weight of 662.02 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1R)-1-[5-(difluoromethoxy)-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 is sourced from PubChem (CID 162520272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).