4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

C49H56FN9O7S — CID 168761139

About 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (PubChem CID 168761139) has the molecular formula C49H56FN9O7S and a molecular weight of 934.11 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
• PubChem CID: 168761139
• Molecular Formula: C49H56FN9O7S
• Molecular Weight: 934.11 g/mol
• Exact Mass: 933.40
• IUPAC Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
• SMILES: O=C(NS(=O)(=O)c1cnc(NCC2(F)CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)cc1N1CCCOc2nc3[nH]ccc3cc21
• InChI: InChI=1S/C49H56FN9O7S/c50-49(15-23-65-24-16-49)31-53-45-42(59(61)62)27-36(30-52-45)67(63,64)55-46(60)39-11-10-34(26-41(39)58-19-4-22-66-47-43(58)25-33-12-17-51-44(33)54-47)56-20-13-48(14-21-56)28-35(29-48)57-18-3-7-40(57)38-6-2-1-5-37(38)32-8-9-32/h1-2,5-6,10-12,17,25-27,30,32,35,40H,3-4,7-9,13-16,18-24,28-29,31H2,(H,51,54)(H,52,53)(H,55,60)/t40-/m0/s1
• InChIKey: MSXXSXHGJDUUJB-FAIXQHPJSA-N
• XLogP: 8.30
• TPSA: 188.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.11
LogP ≤ 5	8.30
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 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The IUPAC name of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (CID 168761139) is 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide.

What is the SMILES notation for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The canonical SMILES for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is O=C(NS(=O)(=O)c1cnc(NCC2(F)CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)cc1N1CCCOc2nc3[nH]ccc3cc21.

What is the InChIKey of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The InChIKey is MSXXSXHGJDUUJB-FAIXQHPJSA-N. The full InChI is InChI=1S/C49H56FN9O7S/c50-49(15-23-65-24-16-49)31-53-45-42(59(61)62)27-36(30-52-45)67(63,64)55-46(60)39-11-10-34(26-41(39)58-19-4-22-66-47-43(58)25-33-12-17-51-44(33)54-47)56-20-13-48(14-21-56)28-35(29-48)57-18-3-7-40(57)38-6-2-1-5-37(38)32-8-9-32/h1-2,5-6,10-12,17,25-27,30,32,35,40H,3-4,7-9,13-16,18-24,28-29,31H2,(H,51,54)(H,52,53)(H,55,60)/t40-/m0/s1.

What are the key properties of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide has a molecular weight of 934.11 g/mol, XLogP of 8.30, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-fluorooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is sourced from PubChem (CID 168761139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).