N-[4-[[4-fluoro-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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

C49H54F7N9O5S — CID 167047464

About N-[4-[[4-fluoro-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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 167047464) has the molecular formula C49H54F7N9O5S and a molecular weight of 1014.08 g/mol. Its IUPAC name is N-[4-[[4-fluoro-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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: 167047464
• Molecular Formula: C49H54F7N9O5S
• Molecular Weight: 1014.08 g/mol
• Exact Mass: 1013.39
• IUPAC Name: N-[4-[[4-fluoro-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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(C(C(F)(F)F)C(F)(F)F)CC5)c(N=O)c4)cn3)CC2)C1
• InChI: InChI=1S/C49H54F7N9O5S/c1-30(2)35-6-3-4-7-36(35)40-8-5-17-65(40)32-25-46(26-32)12-18-63(19-13-46)42-24-41(70-33-22-31-11-16-57-43(31)59-27-33)37(28-58-42)44(66)62-71(68,69)34-9-10-38(39(23-34)61-67)60-29-47(50)14-20-64(21-15-47)45(48(51,52)53)49(54,55)56/h3-4,6-7,9-11,16,22-24,27-28,30,32,40,45,60H,5,8,12-15,17-21,25-26,29H2,1-2H3,(H,57,59)(H,62,66)/t40-/m0/s1
• InChIKey: XCYWVKGROBWBFW-FAIXQHPJSA-N
• XLogP: 10.69
• TPSA: 165.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.08
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-fluoro-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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 167047464) is N-[4-[[4-fluoro-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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(C(C(F)(F)F)C(F)(F)F)CC5)c(N=O)c4)cn3)CC2)C1.

What is the InChIKey of N-[4-[[4-fluoro-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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 XCYWVKGROBWBFW-FAIXQHPJSA-N. The full InChI is InChI=1S/C49H54F7N9O5S/c1-30(2)35-6-3-4-7-36(35)40-8-5-17-65(40)32-25-46(26-32)12-18-63(19-13-46)42-24-41(70-33-22-31-11-16-57-43(31)59-27-33)37(28-58-42)44(66)62-71(68,69)34-9-10-38(39(23-34)61-67)60-29-47(50)14-20-64(21-15-47)45(48(51,52)53)49(54,55)56/h3-4,6-7,9-11,16,22-24,27-28,30,32,40,45,60H,5,8,12-15,17-21,25-26,29H2,1-2H3,(H,57,59)(H,62,66)/t40-/m0/s1.

What are the key properties of N-[4-[[4-fluoro-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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 1014.08 g/mol, XLogP of 10.69, 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-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methylamino]-3-nitrosophenyl]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 167047464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).