1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine

C43H47F2N9O4S2 — CID 168940729

IUPAC1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCC(F)(F)C3)c(-c3cc4ncc(C5CCN5S(=O)(=O)c5ccc(N6CCC(N)C6)c(-c6cc7ccccc7[nH]6)c5)cc4[nH]3)c2)CC1
InChIInChI=1S/C43H47F2N9O4S2/c1-50-16-18-53(19-17-50)59(55,56)31-6-9-42(52-15-12-43(44,45)27-52)34(22-31)37-24-38-39(49-37)21-29(25-47-38)40-11-14-54(40)60(57,58)32-7-8-41(51-13-10-30(46)26-51)33(23-32)36-20-28-4-2-3-5-35(28)48-36/h2-9,20-25,30,40,48-49H,10-19,26-27,46H2,1H3
InChIKeyRJBGGKNPJAUJKD-UHFFFAOYSA-N
MW856.04 g/mol
LogP5.83
Rot. Bonds9

About 1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine

1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine (PubChem CID 168940729) has the molecular formula C43H47F2N9O4S2 and a molecular weight of 856.04 g/mol. Its IUPAC name is 1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine
PubChem CID168940729
Molecular FormulaC43H47F2N9O4S2
Molecular Weight856.04 g/mol
Exact Mass855.32
IUPAC Name1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCC(F)(F)C3)c(-c3cc4ncc(C5CCN5S(=O)(=O)c5ccc(N6CCC(N)C6)c(-c6cc7ccccc7[nH]6)c5)cc4[nH]3)c2)CC1
InChIInChI=1S/C43H47F2N9O4S2/c1-50-16-18-53(19-17-50)59(55,56)31-6-9-42(52-15-12-43(44,45)27-52)34(22-31)37-24-38-39(49-37)21-29(25-47-38)40-11-14-54(40)60(57,58)32-7-8-41(51-13-10-30(46)26-51)33(23-32)36-20-28-4-2-3-5-35(28)48-36/h2-9,20-25,30,40,48-49H,10-19,26-27,46H2,1H3
InChIKeyRJBGGKNPJAUJKD-UHFFFAOYSA-N
XLogP5.83
TPSA154.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.04
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine?
The IUPAC name of 1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine (CID 168940729) is 1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine is CN1CCN(S(=O)(=O)c2ccc(N3CCC(F)(F)C3)c(-c3cc4ncc(C5CCN5S(=O)(=O)c5ccc(N6CCC(N)C6)c(-c6cc7ccccc7[nH]6)c5)cc4[nH]3)c2)CC1.
What is the InChIKey of 1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine?
The InChIKey is RJBGGKNPJAUJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F2N9O4S2/c1-50-16-18-53(19-17-50)59(55,56)31-6-9-42(52-15-12-43(44,45)27-52)34(22-31)37-24-38-39(49-37)21-29(25-47-38)40-11-14-54(40)60(57,58)32-7-8-41(51-13-10-30(46)26-51)33(23-32)36-20-28-4-2-3-5-35(28)48-36/h2-9,20-25,30,40,48-49H,10-19,26-27,46H2,1H3.
What are the key properties of 1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine?
1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine has a molecular weight of 856.04 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[2-(3,3-difluoropyrrolidin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]azetidin-1-yl]sulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 168940729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).