N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide

C27H31N7O2S — CID 16665528

IUPACN-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(C#N)cc1
InChIInChI=1S/C27H31N7O2S/c1-18(32-37(35,36)27-19(2)31-33(20(27)3)22-7-4-5-8-22)16-29-25-9-6-10-26-24(25)17-30-34(26)23-13-11-21(15-28)12-14-23/h6,9-14,17-18,22,29,32H,4-5,7-8,16H2,1-3H3/t18-/m0/s1
InChIKeyMKMJTAAVJXMHJQ-SFHVURJKSA-N
MW517.66 g/mol
LogP4.60
Rot. Bonds8

About N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide

N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 16665528) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID16665528
Molecular FormulaC27H31N7O2S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC NameN-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(C#N)cc1
InChIInChI=1S/C27H31N7O2S/c1-18(32-37(35,36)27-19(2)31-33(20(27)3)22-7-4-5-8-22)16-29-25-9-6-10-26-24(25)17-30-34(26)23-13-11-21(15-28)12-14-23/h6,9-14,17-18,22,29,32H,4-5,7-8,16H2,1-3H3/t18-/m0/s1
InChIKeyMKMJTAAVJXMHJQ-SFHVURJKSA-N
XLogP4.60
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide (CID 16665528) is N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(C#N)cc1.
What is the InChIKey of N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is MKMJTAAVJXMHJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-18(32-37(35,36)27-19(2)31-33(20(27)3)22-7-4-5-8-22)16-29-25-9-6-10-26-24(25)17-30-34(26)23-13-11-21(15-28)12-14-23/h6,9-14,17-18,22,29,32H,4-5,7-8,16H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide?
N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 517.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(4-cyanophenyl)indazol-4-yl]amino]propan-2-yl]-1-cyclopentyl-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 16665528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).