N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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

C₄₉H₅₈FN₉O₇S — CID 163272496

About N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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 163272496) has the molecular formula C₄₉H₅₈FN₉O₇S and a molecular weight of 936.12 g/mol. Its IUPAC name is N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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: 163272496
• Molecular Formula: C₄₉H₅₈FN₉O₇S
• Molecular Weight: 936.12 g/mol
• Exact Mass: 935.42
• IUPAC Name: N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(NCC5(F)CCN(C6COC6)CC5)c([N+](=O)[O-])c4)cn3)CC2)C1
• InChI: InChI=1S/C49H58FN9O7S/c1-32(2)38-6-3-4-7-39(38)42-8-5-17-58(42)34-25-48(26-34)12-18-57(19-13-48)45-24-44(66-36-22-33-11-16-51-46(33)53-27-36)40(28-52-45)47(60)55-67(63,64)37-9-10-41(43(23-37)59(61)62)54-31-49(50)14-20-56(21-15-49)35-29-65-30-35/h3-4,6-7,9-11,16,22-24,27-28,32,34-35,42,54H,5,8,12-15,17-21,25-26,29-31H2,1-2H3,(H,51,53)(H,55,60)/t42-/m0/s1
• InChIKey: CEKCBELLAYTHGC-WBCKFURZSA-N
• XLogP: 8.10
• TPSA: 188.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.12
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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 163272496) is N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(NCC5(F)CCN(C6COC6)CC5)c([N+](=O)[O-])c4)cn3)CC2)C1.

What is the InChIKey of N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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 CEKCBELLAYTHGC-WBCKFURZSA-N. The full InChI is InChI=1S/C49H58FN9O7S/c1-32(2)38-6-3-4-7-39(38)42-8-5-17-58(42)34-25-48(26-34)12-18-57(19-13-48)45-24-44(66-36-22-33-11-16-51-46(33)53-27-36)40(28-52-45)47(60)55-67(63,64)37-9-10-41(43(23-37)59(61)62)54-31-49(50)14-20-56(21-15-49)35-29-65-30-35/h3-4,6-7,9-11,16,22-24,27-28,32,34-35,42,54H,5,8,12-15,17-21,25-26,29-31H2,1-2H3,(H,51,53)(H,55,60)/t42-/m0/s1.

What are the key properties of N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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 936.12 g/mol, XLogP of 8.10, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-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 163272496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163272496 — identifiers, structure, computed properties (public domain)

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