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

C19H19ClFN5O2S — CID 118866223

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

N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide (PubChem CID 118866223) has the molecular formula C19H19ClFN5O2S and a molecular weight of 435.91 g/mol. Its IUPAC name is N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide
• PubChem CID: 118866223
• Molecular Formula: C19H19ClFN5O2S
• Molecular Weight: 435.91 g/mol
• Exact Mass: 435.09
• IUPAC Name: N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide
• SMILES: COc1ncc(NC(=O)c2ccc(Cl)cn2)cc1[C@@]1(C)N=C(N)S[C@@]2(CF)C[C@H]21
• InChI: InChI=1S/C19H19ClFN5O2S/c1-18(14-6-19(14,9-21)29-17(22)26-18)12-5-11(8-24-16(12)28-2)25-15(27)13-4-3-10(20)7-23-13/h3-5,7-8,14H,6,9H2,1-2H3,(H2,22,26)(H,25,27)/t14-,18+,19+/m0/s1
• InChIKey: WRWVDVAKXBHMRD-GDIGMMSISA-N
• XLogP: 3.40
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.91
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide?

The IUPAC name of N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide (CID 118866223) is N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide.

What is the SMILES notation for N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide?

The canonical SMILES for N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide is COc1ncc(NC(=O)c2ccc(Cl)cn2)cc1[C@@]1(C)N=C(N)S[C@@]2(CF)C[C@H]21.

What is the InChIKey of N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide?

The InChIKey is WRWVDVAKXBHMRD-GDIGMMSISA-N. The full InChI is InChI=1S/C19H19ClFN5O2S/c1-18(14-6-19(14,9-21)29-17(22)26-18)12-5-11(8-24-16(12)28-2)25-15(27)13-4-3-10(20)7-23-13/h3-5,7-8,14H,6,9H2,1-2H3,(H2,22,26)(H,25,27)/t14-,18+,19+/m0/s1.

What are the key properties of N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide?

N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide has a molecular weight of 435.91 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 118866223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).