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

C26H20ClF3N8O2 — CID 168679518

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCC(c1ncc(N2C[C@H]3C[C@H]3C2=O)cn1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C26H20ClF3N8O2/c1-12(24-32-6-15(7-33-24)37-10-13-4-17(13)26(37)40)38-11-14(5-34-38)35-25(39)20-9-31-8-19(36-20)21-16(23(29)30)2-3-18(27)22(21)28/h2-3,5-9,11-13,17,23H,4,10H2,1H3,(H,35,39)/t12?,13-,17-/m1/s1
InChIKeySCLLZMAGHZEJRQ-QQGYXAEISA-N
MW568.95 g/mol
LogP4.70
Rot. Bonds7

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[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]-N-[1-[1-[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 168679518) has the molecular formula C26H20ClF3N8O2 and a molecular weight of 568.95 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[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]-N-[1-[1-[5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID168679518
Molecular FormulaC26H20ClF3N8O2
Molecular Weight568.95 g/mol
Exact Mass568.13
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCC(c1ncc(N2C[C@H]3C[C@H]3C2=O)cn1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C26H20ClF3N8O2/c1-12(24-32-6-15(7-33-24)37-10-13-4-17(13)26(37)40)38-11-14(5-34-38)35-25(39)20-9-31-8-19(36-20)21-16(23(29)30)2-3-18(27)22(21)28/h2-3,5-9,11-13,17,23H,4,10H2,1H3,(H,35,39)/t12?,13-,17-/m1/s1
InChIKeySCLLZMAGHZEJRQ-QQGYXAEISA-N
XLogP4.70
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[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]-N-[1-[1-[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]-N-[1-[1-[5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 168679518) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[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]-N-[1-[1-[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]-N-[1-[1-[5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is CC(c1ncc(N2C[C@H]3C[C@H]3C2=O)cn1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[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 SCLLZMAGHZEJRQ-QQGYXAEISA-N. The full InChI is InChI=1S/C26H20ClF3N8O2/c1-12(24-32-6-15(7-33-24)37-10-13-4-17(13)26(37)40)38-11-14(5-34-38)35-25(39)20-9-31-8-19(36-20)21-16(23(29)30)2-3-18(27)22(21)28/h2-3,5-9,11-13,17,23H,4,10H2,1H3,(H,35,39)/t12?,13-,17-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[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]-N-[1-[1-[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 568.95 g/mol, XLogP of 4.70, 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]-N-[1-[1-[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 168679518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).