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

C28H24ClF3N8O2 — CID 162520330

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1nc([C@H](C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)ncc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C28H24ClF3N8O2/c1-12-21(39-10-15-6-18(15)28(39)42)9-34-26(36-12)14(3)40-11-16(7-35-40)37-27(41)24-13(2)33-8-20(38-24)22-17(25(31)32)4-5-19(29)23(22)30/h4-5,7-9,11,14-15,18,25H,6,10H2,1-3H3,(H,37,41)/t14-,15+,18+/m0/s1
InChIKeyYZVPBYJTAFCQRA-HDMKZQKVSA-N
MW597.00 g/mol
LogP5.32
Rot. Bonds7

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 162520330) has the molecular formula C28H24ClF3N8O2 and a molecular weight of 597.00 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID162520330
Molecular FormulaC28H24ClF3N8O2
Molecular Weight597.00 g/mol
Exact Mass596.17
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCc1nc([C@H](C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)ncc1N1C[C@H]2C[C@H]2C1=O
InChIInChI=1S/C28H24ClF3N8O2/c1-12-21(39-10-15-6-18(15)28(39)42)9-34-26(36-12)14(3)40-11-16(7-35-40)37-27(41)24-13(2)33-8-20(38-24)22-17(25(31)32)4-5-19(29)23(22)30/h4-5,7-9,11,14-15,18,25H,6,10H2,1-3H3,(H,37,41)/t14-,15+,18+/m0/s1
InChIKeyYZVPBYJTAFCQRA-HDMKZQKVSA-N
XLogP5.32
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.00
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]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-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 162520330) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1nc([C@H](C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)ncc1N1C[C@H]2C[C@H]2C1=O.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is YZVPBYJTAFCQRA-HDMKZQKVSA-N. The full InChI is InChI=1S/C28H24ClF3N8O2/c1-12-21(39-10-15-6-18(15)28(39)42)9-34-26(36-12)14(3)40-11-16(7-35-40)37-27(41)24-13(2)33-8-20(38-24)22-17(25(31)32)4-5-19(29)23(22)30/h4-5,7-9,11,14-15,18,25H,6,10H2,1-3H3,(H,37,41)/t14-,15+,18+/m0/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 597.00 g/mol, XLogP of 5.32, 7 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]-3-methyl-N-[1-[(1S)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162520330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).