6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C29H26ClF3N8O2 — CID 166898817

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-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]2CC[C@H]2C1=O
InChIInChI=1S/C29H26ClF3N8O2/c1-13-22(40-11-16-4-5-18(16)29(40)43)10-35-27(37-13)15(3)41-12-17(8-36-41)38-28(42)25-14(2)34-9-21(39-25)23-19(26(32)33)6-7-20(30)24(23)31/h6-10,12,15-16,18,26H,4-5,11H2,1-3H3,(H,38,42)/t15-,16-,18-/m1/s1
InChIKeyZYRBWTVLKGTYJU-JFIYKMOQSA-N
MW611.03 g/mol
LogP5.71
Rot. Bonds7

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 166898817) has the molecular formula C29H26ClF3N8O2 and a molecular weight of 611.03 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-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-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID166898817
Molecular FormulaC29H26ClF3N8O2
Molecular Weight611.03 g/mol
Exact Mass610.18
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-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]2CC[C@H]2C1=O
InChIInChI=1S/C29H26ClF3N8O2/c1-13-22(40-11-16-4-5-18(16)29(40)43)10-35-27(37-13)15(3)41-12-17(8-36-41)38-28(42)25-14(2)34-9-21(39-25)23-19(26(32)33)6-7-20(30)24(23)31/h6-10,12,15-16,18,26H,4-5,11H2,1-3H3,(H,38,42)/t15-,16-,18-/m1/s1
InChIKeyZYRBWTVLKGTYJU-JFIYKMOQSA-N
XLogP5.71
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[1-[(1R)-1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide
CID 175938704
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
CID 162520166
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 175938718
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 162520478
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 166898769
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide
CID 166898467
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 168679582
6-(3-chloro-6-cyano-2-fluorophenyl)-N-[1-[(1S)-1-[5-fluoro-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 175938723
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 162520278
3-methyl-N-[1-[(1R)-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 175938670
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
6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[(1S)-1-[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyridazin-3-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 162520300

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-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-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 166898817) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-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-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-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-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-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]2CC[C@H]2C1=O.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is ZYRBWTVLKGTYJU-JFIYKMOQSA-N. The full InChI is InChI=1S/C29H26ClF3N8O2/c1-13-22(40-11-16-4-5-18(16)29(40)43)10-35-27(37-13)15(3)41-12-17(8-36-41)38-28(42)25-14(2)34-9-21(39-25)23-19(26(32)33)6-7-20(30)24(23)31/h6-10,12,15-16,18,26H,4-5,11H2,1-3H3,(H,38,42)/t15-,16-,18-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 611.03 g/mol, XLogP of 5.71, 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-[(1R)-1-[4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 166898817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).