N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide

C48H55F4N9O6S — CID 163272548

About N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide

N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide (PubChem CID 163272548) has the molecular formula C48H55F4N9O6S and a molecular weight of 962.08 g/mol. Its IUPAC name is N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide
• PubChem CID: 163272548
• Molecular Formula: C48H55F4N9O6S
• Molecular Weight: 962.08 g/mol
• Exact Mass: 961.39
• IUPAC Name: N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide
• SMILES: CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(NCC5(F)CCN(CC(F)(F)F)CC5)c([N+](=O)[O-])c4)cn3)CC2)C1
• InChI: InChI=1S/C48H55F4N9O6S/c1-31(2)36-6-3-4-7-37(36)40-8-5-17-60(40)33-25-46(26-33)12-20-59(21-13-46)43-24-42(67-34-22-32-11-16-53-44(32)55-27-34)38(28-54-43)45(62)57-68(65,66)35-9-10-39(41(23-35)61(63)64)56-29-47(49)14-18-58(19-15-47)30-48(50,51)52/h3-4,6-7,9-11,16,22-24,27-28,31,33,40,56H,5,8,12-15,17-21,25-26,29-30H2,1-2H3,(H,53,55)(H,57,62)
• InChIKey: ZWDQHSMBSJPTQT-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 178.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.08
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The IUPAC name of N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide (CID 163272548) is N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide is CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(NCC5(F)CCN(CC(F)(F)F)CC5)c([N+](=O)[O-])c4)cn3)CC2)C1.

What is the InChIKey of N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The InChIKey is ZWDQHSMBSJPTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F4N9O6S/c1-31(2)36-6-3-4-7-37(36)40-8-5-17-60(40)33-25-46(26-33)12-20-59(21-13-46)43-24-42(67-34-22-32-11-16-53-44(32)55-27-34)38(28-54-43)45(62)57-68(65,66)35-9-10-39(41(23-35)61(63)64)56-29-47(49)14-18-58(19-15-47)30-48(50,51)52/h3-4,6-7,9-11,16,22-24,27-28,31,33,40,56H,5,8,12-15,17-21,25-26,29-30H2,1-2H3,(H,53,55)(H,57,62).

What are the key properties of N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide has a molecular weight of 962.08 g/mol, XLogP of 9.26, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 163272548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).