N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide

C18H15ClF2N4OS — CID 118866094

IUPACN-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@H]2C[C@H]21
InChIInChI=1S/C18H15ClF2N4OS/c1-18(10-6-14(10)27-17(22)25-18)11-4-9(5-12(20)15(11)21)24-16(26)13-3-2-8(19)7-23-13/h2-5,7,10,14H,6H2,1H3,(H2,22,25)(H,24,26)/t10-,14+,18+/m1/s1
InChIKeyGPAXGFDBMSTBMT-RHXQLXPWSA-N
MW408.86 g/mol
LogP3.93
Rot. Bonds3

About N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 118866094) has the molecular formula C18H15ClF2N4OS and a molecular weight of 408.86 g/mol. Its IUPAC name is N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID118866094
Molecular FormulaC18H15ClF2N4OS
Molecular Weight408.86 g/mol
Exact Mass408.06
IUPAC NameN-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@H]2C[C@H]21
InChIInChI=1S/C18H15ClF2N4OS/c1-18(10-6-14(10)27-17(22)25-18)11-4-9(5-12(20)15(11)21)24-16(26)13-3-2-8(19)7-23-13/h2-5,7,10,14H,6H2,1H3,(H2,22,25)(H,24,26)/t10-,14+,18+/m1/s1
InChIKeyGPAXGFDBMSTBMT-RHXQLXPWSA-N
XLogP3.93
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide (CID 118866094) is N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide is C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@H]2C[C@H]21.
What is the InChIKey of N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is GPAXGFDBMSTBMT-RHXQLXPWSA-N. The full InChI is InChI=1S/C18H15ClF2N4OS/c1-18(10-6-14(10)27-17(22)25-18)11-4-9(5-12(20)15(11)21)24-16(26)13-3-2-8(19)7-23-13/h2-5,7,10,14H,6H2,1H3,(H2,22,25)(H,24,26)/t10-,14+,18+/m1/s1.
What are the key properties of N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 408.86 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 118866094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).