N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H61N9O8S2 — CID 168760732

About N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168760732) has the molecular formula C49H61N9O8S2 and a molecular weight of 968.22 g/mol. Its IUPAC name is N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168760732
• Molecular Formula: C49H61N9O8S2
• Molecular Weight: 968.22 g/mol
• Exact Mass: 967.41
• IUPAC Name: N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CCc1ccccc1[C@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NCC5CCC(N=S(=O)(CC)CC)CO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C49H61N9O8S2/c1-4-33-10-7-8-11-41(33)43-12-9-21-57(43)37-27-49(28-37)18-22-56(23-19-49)36-14-16-42(45(25-36)66-39-24-34-17-20-50-46(34)51-30-39)48(59)55-68(63,64)40-26-44(58(60)61)47(53-31-40)52-29-38-15-13-35(32-65-38)54-67(62,5-2)6-3/h7-8,10-11,14,16-17,20,24-26,30-31,35,37-38,43H,4-6,9,12-13,15,18-19,21-23,27-29,32H2,1-3H3,(H,50,51)(H,52,53)(H,55,59)/t35?,38?,43-/m1/s1
• InChIKey: WKUUPFCNDNNSQN-JKSLCJICSA-N
• XLogP: 8.39
• TPSA: 214.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.22
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168760732) is N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CCc1ccccc1[C@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NCC5CCC(N=S(=O)(CC)CC)CO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is WKUUPFCNDNNSQN-JKSLCJICSA-N. The full InChI is InChI=1S/C49H61N9O8S2/c1-4-33-10-7-8-11-41(33)43-12-9-21-57(43)37-27-49(28-37)18-22-56(23-19-49)36-14-16-42(45(25-36)66-39-24-34-17-20-50-46(34)51-30-39)48(59)55-68(63,64)40-26-44(58(60)61)47(53-31-40)52-29-38-15-13-35(32-65-38)54-67(62,5-2)6-3/h7-8,10-11,14,16-17,20,24-26,30-31,35,37-38,43H,4-6,9,12-13,15,18-19,21-23,27-29,32H2,1-3H3,(H,50,51)(H,52,53)(H,55,59)/t35?,38?,43-/m1/s1.

What are the key properties of N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 968.22 g/mol, XLogP of 8.39, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[[5-[[diethyl(oxo)-λ6-sulfanylidene]amino]oxan-2-yl]methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-2-(2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168760732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).