(4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide

C28H31N5OS — CID 171720169

IUPAC(4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide
SMILESCC(C)n1nc(-c2ccccc2[C@@H](Cc2cccc(C#N)n2)CC(C)(C)S(N)=O)c2ccccc21
InChIInChI=1S/C28H31N5OS/c1-19(2)33-26-15-8-7-14-25(26)27(32-33)24-13-6-5-12-23(24)20(17-28(3,4)35(30)34)16-21-10-9-11-22(18-29)31-21/h5-15,19-20H,16-17,30H2,1-4H3/t20-,35?/m0/s1
InChIKeyRZQKTQQTBCICNE-RVOXPHBASA-N
MW485.66 g/mol
LogP5.67
Rot. Bonds8

About (4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide

(4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide (PubChem CID 171720169) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is (4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide
PubChem CID171720169
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC Name(4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide
SMILESCC(C)n1nc(-c2ccccc2[C@@H](Cc2cccc(C#N)n2)CC(C)(C)S(N)=O)c2ccccc21
InChIInChI=1S/C28H31N5OS/c1-19(2)33-26-15-8-7-14-25(26)27(32-33)24-13-6-5-12-23(24)20(17-28(3,4)35(30)34)16-21-10-9-11-22(18-29)31-21/h5-15,19-20H,16-17,30H2,1-4H3/t20-,35?/m0/s1
InChIKeyRZQKTQQTBCICNE-RVOXPHBASA-N
XLogP5.67
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide?
The IUPAC name of (4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide (CID 171720169) is (4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide.
What is the SMILES notation for (4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide?
The canonical SMILES for (4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide is CC(C)n1nc(-c2ccccc2[C@@H](Cc2cccc(C#N)n2)CC(C)(C)S(N)=O)c2ccccc21.
What is the InChIKey of (4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide?
The InChIKey is RZQKTQQTBCICNE-RVOXPHBASA-N. The full InChI is InChI=1S/C28H31N5OS/c1-19(2)33-26-15-8-7-14-25(26)27(32-33)24-13-6-5-12-23(24)20(17-28(3,4)35(30)34)16-21-10-9-11-22(18-29)31-21/h5-15,19-20H,16-17,30H2,1-4H3/t20-,35?/m0/s1.
What are the key properties of (4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide?
(4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide has a molecular weight of 485.66 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(6-cyano-2-pyridinyl)-2-methyl-4-[2-(1-propan-2-ylindazol-3-yl)phenyl]pentane-2-sulfinamide is sourced from PubChem (CID 171720169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).