4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide

C43H46F2N10O4S2 — CID 168940833

IUPAC4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide
SMILESCN(CCN1CCN(S(=O)(=O)c2ccc(N3CCC(F)(F)C3)c(-c3cc4ncccc4[nH]3)c2)CC1)S(=O)(=O)c1ccc(N2CCC(NC#N)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C43H46F2N10O4S2/c1-51(60(56,57)32-8-10-41(53-15-12-31(27-53)48-29-46)34(24-32)38-23-30-5-2-3-6-36(30)49-38)17-18-52-19-21-55(22-20-52)61(58,59)33-9-11-42(54-16-13-43(44,45)28-54)35(25-33)39-26-40-37(50-39)7-4-14-47-40/h2-11,14,23-26,31,48-50H,12-13,15-22,27-28H2,1H3
InChIKeyKAOHKXSJCDWYRD-UHFFFAOYSA-N
MW869.04 g/mol
LogP5.50
Rot. Bonds12

About 4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide

4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide (PubChem CID 168940833) has the molecular formula C43H46F2N10O4S2 and a molecular weight of 869.04 g/mol. Its IUPAC name is 4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide
PubChem CID168940833
Molecular FormulaC43H46F2N10O4S2
Molecular Weight869.04 g/mol
Exact Mass868.31
IUPAC Name4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide
SMILESCN(CCN1CCN(S(=O)(=O)c2ccc(N3CCC(F)(F)C3)c(-c3cc4ncccc4[nH]3)c2)CC1)S(=O)(=O)c1ccc(N2CCC(NC#N)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C43H46F2N10O4S2/c1-51(60(56,57)32-8-10-41(53-15-12-31(27-53)48-29-46)34(24-32)38-23-30-5-2-3-6-36(30)49-38)17-18-52-19-21-55(22-20-52)61(58,59)33-9-11-42(54-16-13-43(44,45)28-54)35(25-33)39-26-40-37(50-39)7-4-14-47-40/h2-11,14,23-26,31,48-50H,12-13,15-22,27-28H2,1H3
InChIKeyKAOHKXSJCDWYRD-UHFFFAOYSA-N
XLogP5.50
TPSA164.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze 4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide (CID 168940833) is 4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide is CN(CCN1CCN(S(=O)(=O)c2ccc(N3CCC(F)(F)C3)c(-c3cc4ncccc4[nH]3)c2)CC1)S(=O)(=O)c1ccc(N2CCC(NC#N)C2)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of 4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is KAOHKXSJCDWYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F2N10O4S2/c1-51(60(56,57)32-8-10-41(53-15-12-31(27-53)48-29-46)34(24-32)38-23-30-5-2-3-6-36(30)49-38)17-18-52-19-21-55(22-20-52)61(58,59)33-9-11-42(54-16-13-43(44,45)28-54)35(25-33)39-26-40-37(50-39)7-4-14-47-40/h2-11,14,23-26,31,48-50H,12-13,15-22,27-28H2,1H3.
What are the key properties of 4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide?
4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 869.04 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanoamino)pyrrolidin-1-yl]-N-[2-[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3-(1H-indol-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 168940833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).