N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide

C30H27F3N6O3S — CID 140627566

About N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide

N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide (PubChem CID 140627566) has the molecular formula C30H27F3N6O3S and a molecular weight of 608.65 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide
• PubChem CID: 140627566
• Molecular Formula: C30H27F3N6O3S
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.18
• IUPAC Name: N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide
• SMILES: [C-]#[N+]C1(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ncc(F)cc45)c(F)cc3F)C2)CC1
• InChI: InChI=1S/C30H27F3N6O3S/c1-17-6-8-21(9-7-17)43(41,42)39-16-23(22-12-18(31)15-35-28(22)39)26-24(32)14-25(33)27(38-26)36-19-4-3-5-20(13-19)37-29(40)30(34-2)10-11-30/h6-9,12,14-16,19-20H,3-5,10-11,13H2,1H3,(H,36,38)(H,37,40)/t19-,20+/m0/s1
• InChIKey: GDJICCFQDQLWLN-VQTJNVASSA-N
• XLogP: 5.35
• TPSA: 110.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide (CID 140627566) is N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide is [C-]#[N+]C1(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ncc(F)cc45)c(F)cc3F)C2)CC1.

What is the InChIKey of N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide?

The InChIKey is GDJICCFQDQLWLN-VQTJNVASSA-N. The full InChI is InChI=1S/C30H27F3N6O3S/c1-17-6-8-21(9-7-17)43(41,42)39-16-23(22-12-18(31)15-35-28(22)39)26-24(32)14-25(33)27(38-26)36-19-4-3-5-20(13-19)37-29(40)30(34-2)10-11-30/h6-9,12,14-16,19-20H,3-5,10-11,13H2,1H3,(H,36,38)(H,37,40)/t19-,20+/m0/s1.

What are the key properties of N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide?

N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide has a molecular weight of 608.65 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140627566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).