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

C28H23ClF3N7O2 — CID 162520090

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1cc(Cn2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C28H23ClF3N7O2/c1-13-5-15(7-34-26(13)39-11-16-6-19(16)28(39)41)10-38-12-17(8-35-38)36-27(40)24-14(2)33-9-21(37-24)22-18(25(31)32)3-4-20(29)23(22)30/h3-5,7-9,12,16,19,25H,6,10-11H2,1-2H3,(H,36,40)/t16-,19-/m1/s1
InChIKeyLQUYFWRKFWJAJB-VQIMIIECSA-N
MW581.99 g/mol
LogP5.37
Rot. Bonds7

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 162520090) has the molecular formula C28H23ClF3N7O2 and a molecular weight of 581.99 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID162520090
Molecular FormulaC28H23ClF3N7O2
Molecular Weight581.99 g/mol
Exact Mass581.16
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1cc(Cn2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C28H23ClF3N7O2/c1-13-5-15(7-34-26(13)39-11-16-6-19(16)28(39)41)10-38-12-17(8-35-38)36-27(40)24-14(2)33-9-21(37-24)22-18(25(31)32)3-4-20(29)23(22)30/h3-5,7-9,12,16,19,25H,6,10-11H2,1-2H3,(H,36,40)/t16-,19-/m1/s1
InChIKeyLQUYFWRKFWJAJB-VQIMIIECSA-N
XLogP5.37
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.99
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]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-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 162520090) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1cc(Cn2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C[C@H]2C1=O.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is LQUYFWRKFWJAJB-VQIMIIECSA-N. The full InChI is InChI=1S/C28H23ClF3N7O2/c1-13-5-15(7-34-26(13)39-11-16-6-19(16)28(39)41)10-38-12-17(8-35-38)36-27(40)24-14(2)33-9-21(37-24)22-18(25(31)32)3-4-20(29)23(22)30/h3-5,7-9,12,16,19,25H,6,10-11H2,1-2H3,(H,36,40)/t16-,19-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 581.99 g/mol, XLogP of 5.37, 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]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162520090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).