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

C21H17ClF6N4O2S — CID 118866098

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

N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (PubChem CID 118866098) has the molecular formula C21H17ClF6N4O2S and a molecular weight of 538.90 g/mol. Its IUPAC name is N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
• PubChem CID: 118866098
• Molecular Formula: C21H17ClF6N4O2S
• Molecular Weight: 538.90 g/mol
• Exact Mass: 538.07
• IUPAC Name: N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
• SMILES: C[C@@]1(c2cc(NC(=O)c3ncc(OCC(F)(F)F)cc3Cl)cc(F)c2F)N=C(N)S[C@@]2(CF)C[C@H]21
• InChI: InChI=1S/C21H17ClF6N4O2S/c1-19(14-5-20(14,7-23)35-18(29)32-19)11-2-9(3-13(24)15(11)25)31-17(33)16-12(22)4-10(6-30-16)34-8-21(26,27)28/h2-4,6,14H,5,7-8H2,1H3,(H2,29,32)(H,31,33)/t14-,19-,20+/m0/s1
• InChIKey: BYEMTRWTEDNHNP-PNHOKKKMSA-N
• XLogP: 5.21
• TPSA: 89.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.90
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?

The IUPAC name of N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (CID 118866098) is N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ncc(OCC(F)(F)F)cc3Cl)cc(F)c2F)N=C(N)S[C@@]2(CF)C[C@H]21.

What is the InChIKey of N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?

The InChIKey is BYEMTRWTEDNHNP-PNHOKKKMSA-N. The full InChI is InChI=1S/C21H17ClF6N4O2S/c1-19(14-5-20(14,7-23)35-18(29)32-19)11-2-9(3-13(24)15(11)25)31-17(33)16-12(22)4-10(6-30-16)34-8-21(26,27)28/h2-4,6,14H,5,7-8H2,1H3,(H2,29,32)(H,31,33)/t14-,19-,20+/m0/s1.

What are the key properties of N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?

N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide has a molecular weight of 538.90 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 118866098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).