N-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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

C49H60FN9O5S — CID 167047604

About N-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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 167047604) has the molecular formula C49H60FN9O5S and a molecular weight of 906.14 g/mol. Its IUPAC name is N-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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: 167047604
• Molecular Formula: C49H60FN9O5S
• Molecular Weight: 906.14 g/mol
• Exact Mass: 905.44
• IUPAC Name: N-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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)c4)cn3)CC2)C1
• InChI: InChI=1S/C49H60FN9O5S/c1-32(2)38-6-3-4-7-39(38)43-8-5-17-59(43)34-25-48(26-34)12-18-58(19-13-48)45-24-44(64-36-22-33-11-16-52-46(33)54-27-36)40(28-53-45)47(60)56-65(61,62)37-9-10-42(41(51)23-37)55-31-49(50)14-20-57(21-15-49)35-29-63-30-35/h3-4,6-7,9-11,16,22-24,27-28,32,34-35,43,55H,5,8,12-15,17-21,25-26,29-31,51H2,1-2H3,(H,52,54)(H,56,60)/t43-/m0/s1
• InChIKey: SFCYUGGYEIVJNB-QLKFWGTOSA-N
• XLogP: 7.78
• TPSA: 171.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.14
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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 167047604) is N-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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)c4)cn3)CC2)C1.

What is the InChIKey of N-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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 SFCYUGGYEIVJNB-QLKFWGTOSA-N. The full InChI is InChI=1S/C49H60FN9O5S/c1-32(2)38-6-3-4-7-39(38)43-8-5-17-59(43)34-25-48(26-34)12-18-58(19-13-48)45-24-44(64-36-22-33-11-16-52-46(33)54-27-36)40(28-53-45)47(60)56-65(61,62)37-9-10-42(41(51)23-37)55-31-49(50)14-20-57(21-15-49)35-29-63-30-35/h3-4,6-7,9-11,16,22-24,27-28,32,34-35,43,55H,5,8,12-15,17-21,25-26,29-31,51H2,1-2H3,(H,52,54)(H,56,60)/t43-/m0/s1.

What are the key properties of N-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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 906.14 g/mol, XLogP of 7.78, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]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 167047604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).