N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide

C31H30ClF3N6O2 — CID 162520046

IUPACN-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide
SMILESCc1cc(N2C[C@H]3CC[C@H]3C2=O)ccc1C(C)/N=C/C(=CN)NC(=O)c1nc(-c2c(C(F)F)ccc(Cl)c2F)cnc1C
InChIInChI=1S/C31H30ClF3N6O2/c1-15-10-20(41-14-18-4-6-22(18)31(41)43)5-7-21(15)16(2)37-12-19(11-36)39-30(42)28-17(3)38-13-25(40-28)26-23(29(34)35)8-9-24(32)27(26)33/h5,7-13,16,18,22,29H,4,6,14,36H2,1-3H3,(H,39,42)/b19-11?,37-12+/t16?,18-,22-/m1/s1
InChIKeyYDWGLYYPHINTPU-WOLYLKGGSA-N
MW611.07 g/mol
LogP6.23
Rot. Bonds8

About N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide

N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide (PubChem CID 162520046) has the molecular formula C31H30ClF3N6O2 and a molecular weight of 611.07 g/mol. Its IUPAC name is N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide
PubChem CID162520046
Molecular FormulaC31H30ClF3N6O2
Molecular Weight611.07 g/mol
Exact Mass610.21
IUPAC NameN-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide
SMILESCc1cc(N2C[C@H]3CC[C@H]3C2=O)ccc1C(C)/N=C/C(=CN)NC(=O)c1nc(-c2c(C(F)F)ccc(Cl)c2F)cnc1C
InChIInChI=1S/C31H30ClF3N6O2/c1-15-10-20(41-14-18-4-6-22(18)31(41)43)5-7-21(15)16(2)37-12-19(11-36)39-30(42)28-17(3)38-13-25(40-28)26-23(29(34)35)8-9-24(32)27(26)33/h5,7-13,16,18,22,29H,4,6,14,36H2,1-3H3,(H,39,42)/b19-11?,37-12+/t16?,18-,22-/m1/s1
InChIKeyYDWGLYYPHINTPU-WOLYLKGGSA-N
XLogP6.23
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.07
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-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-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The IUPAC name of N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide (CID 162520046) is N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide is Cc1cc(N2C[C@H]3CC[C@H]3C2=O)ccc1C(C)/N=C/C(=CN)NC(=O)c1nc(-c2c(C(F)F)ccc(Cl)c2F)cnc1C.
What is the InChIKey of N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The InChIKey is YDWGLYYPHINTPU-WOLYLKGGSA-N. The full InChI is InChI=1S/C31H30ClF3N6O2/c1-15-10-20(41-14-18-4-6-22(18)31(41)43)5-7-21(15)16(2)37-12-19(11-36)39-30(42)28-17(3)38-13-25(40-28)26-23(29(34)35)8-9-24(32)27(26)33/h5,7-13,16,18,22,29H,4,6,14,36H2,1-3H3,(H,39,42)/b19-11?,37-12+/t16?,18-,22-/m1/s1.
What are the key properties of N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide has a molecular weight of 611.07 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 162520046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).