8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide

C24H24F3N7OS — CID 118866299

IUPAC8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide
SMILESCC(C)NC(=O)c1cnc2c(Nc3cnc(F)c([C@@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2c1
InChIInChI=1S/C24H24F3N7OS/c1-11(2)32-20(35)13-6-12-4-5-29-19(17(12)30-9-13)33-14-7-15(18(25)31-10-14)23(3)16-8-24(16,21(26)27)36-22(28)34-23/h4-7,9-11,16,21H,8H2,1-3H3,(H2,28,34)(H,29,33)(H,32,35)/t16-,23+,24-/m0/s1
InChIKeyDKLYLQWZOUNBQL-GHEQTVGYSA-N
MW515.57 g/mol
LogP4.35
Rot. Bonds6

About 8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide

8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide (PubChem CID 118866299) has the molecular formula C24H24F3N7OS and a molecular weight of 515.57 g/mol. Its IUPAC name is 8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide
PubChem CID118866299
Molecular FormulaC24H24F3N7OS
Molecular Weight515.57 g/mol
Exact Mass515.17
IUPAC Name8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide
SMILESCC(C)NC(=O)c1cnc2c(Nc3cnc(F)c([C@@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2c1
InChIInChI=1S/C24H24F3N7OS/c1-11(2)32-20(35)13-6-12-4-5-29-19(17(12)30-9-13)33-14-7-15(18(25)31-10-14)23(3)16-8-24(16,21(26)27)36-22(28)34-23/h4-7,9-11,16,21H,8H2,1-3H3,(H2,28,34)(H,29,33)(H,32,35)/t16-,23+,24-/m0/s1
InChIKeyDKLYLQWZOUNBQL-GHEQTVGYSA-N
XLogP4.35
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide?
The IUPAC name of 8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide (CID 118866299) is 8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide.
What is the SMILES notation for 8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide?
The canonical SMILES for 8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide is CC(C)NC(=O)c1cnc2c(Nc3cnc(F)c([C@@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2c1.
What is the InChIKey of 8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide?
The InChIKey is DKLYLQWZOUNBQL-GHEQTVGYSA-N. The full InChI is InChI=1S/C24H24F3N7OS/c1-11(2)32-20(35)13-6-12-4-5-29-19(17(12)30-9-13)33-14-7-15(18(25)31-10-14)23(3)16-8-24(16,21(26)27)36-22(28)34-23/h4-7,9-11,16,21H,8H2,1-3H3,(H2,28,34)(H,29,33)(H,32,35)/t16-,23+,24-/m0/s1.
What are the key properties of 8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide?
8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]-N-propan-2-yl-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 118866299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).