2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide

C27H30F3N5O2S — CID 118664171

IUPAC2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide
SMILESCCC[C@H](NS(=O)C(C)(C)C)c1cccc(-c2ccc3cnn(-c4cccc([C@H](O)C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C27H30F3N5O2S/c1-5-8-21(34-38(37)26(2,3)4)20-10-6-9-19(32-20)17-13-14-18-16-31-35(23(18)15-17)24-12-7-11-22(33-24)25(36)27(28,29)30/h6-7,9-16,21,25,34,36H,5,8H2,1-4H3/t21-,25-,38?/m0/s1
InChIKeyCNTGYHAGQSCEHM-RKSJASPGSA-N
MW545.63 g/mol
LogP5.97
Rot. Bonds8

About 2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide

2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide (PubChem CID 118664171) has the molecular formula C27H30F3N5O2S and a molecular weight of 545.63 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide
PubChem CID118664171
Molecular FormulaC27H30F3N5O2S
Molecular Weight545.63 g/mol
Exact Mass545.21
IUPAC Name2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide
SMILESCCC[C@H](NS(=O)C(C)(C)C)c1cccc(-c2ccc3cnn(-c4cccc([C@H](O)C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C27H30F3N5O2S/c1-5-8-21(34-38(37)26(2,3)4)20-10-6-9-19(32-20)17-13-14-18-16-31-35(23(18)15-17)24-12-7-11-22(33-24)25(36)27(28,29)30/h6-7,9-16,21,25,34,36H,5,8H2,1-4H3/t21-,25-,38?/m0/s1
InChIKeyCNTGYHAGQSCEHM-RKSJASPGSA-N
XLogP5.97
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide 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 2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide (CID 118664171) is 2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide is CCC[C@H](NS(=O)C(C)(C)C)c1cccc(-c2ccc3cnn(-c4cccc([C@H](O)C(F)(F)F)n4)c3c2)n1.
What is the InChIKey of 2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide?
The InChIKey is CNTGYHAGQSCEHM-RKSJASPGSA-N. The full InChI is InChI=1S/C27H30F3N5O2S/c1-5-8-21(34-38(37)26(2,3)4)20-10-6-9-19(32-20)17-13-14-18-16-31-35(23(18)15-17)24-12-7-11-22(33-24)25(36)27(28,29)30/h6-7,9-16,21,25,34,36H,5,8H2,1-4H3/t21-,25-,38?/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide?
2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide has a molecular weight of 545.63 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-[6-[1-[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butyl]propane-2-sulfinamide is sourced from PubChem (CID 118664171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).