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

C28H24ClF3N8O2 — CID 162520361

IUPACN-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-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(N)c2)c1
InChIInChI=1S/C28H24ClF3N8O2/c1-12-24(38-21(9-34-12)22-17(25(31)32)3-4-19(29)23(22)30)27(41)37-16-8-36-40(11-16)13(2)14-6-20(33)26(35-7-14)39-10-15-5-18(15)28(39)42/h3-4,6-9,11,13,15,18,25H,5,10,33H2,1-2H3,(H,37,41)/t13-,15+,18+/m0/s1
InChIKeyRVENPILMUUNNIX-JCKWVBRZSA-N
MW597.00 g/mol
LogP5.20
Rot. Bonds7

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

N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide (PubChem CID 162520361) has the molecular formula C28H24ClF3N8O2 and a molecular weight of 597.00 g/mol. Its IUPAC name is N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide
PubChem CID162520361
Molecular FormulaC28H24ClF3N8O2
Molecular Weight597.00 g/mol
Exact Mass596.17
IUPAC NameN-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-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(N)c2)c1
InChIInChI=1S/C28H24ClF3N8O2/c1-12-24(38-21(9-34-12)22-17(25(31)32)3-4-19(29)23(22)30)27(41)37-16-8-36-40(11-16)13(2)14-6-20(33)26(35-7-14)39-10-15-5-18(15)28(39)42/h3-4,6-9,11,13,15,18,25H,5,10,33H2,1-2H3,(H,37,41)/t13-,15+,18+/m0/s1
InChIKeyRVENPILMUUNNIX-JCKWVBRZSA-N
XLogP5.20
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.00
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The IUPAC name of N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide (CID 162520361) is N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-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(N)c2)c1.
What is the InChIKey of N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The InChIKey is RVENPILMUUNNIX-JCKWVBRZSA-N. The full InChI is InChI=1S/C28H24ClF3N8O2/c1-12-24(38-21(9-34-12)22-17(25(31)32)3-4-19(29)23(22)30)27(41)37-16-8-36-40(11-16)13(2)14-6-20(33)26(35-7-14)39-10-15-5-18(15)28(39)42/h3-4,6-9,11,13,15,18,25H,5,10,33H2,1-2H3,(H,37,41)/t13-,15+,18+/m0/s1.
What are the key properties of N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide has a molecular weight of 597.00 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S)-1-[5-amino-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 162520361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).