(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C31H34F3N5O3S — CID 166025497

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3ccc(C[C@@H](CNC(=O)C[C@H](c4cccnc4)C4(C(F)(F)F)CC4)N(C)C)cc32)cc1
InChIInChI=1S/C31H34F3N5O3S/c1-21-6-10-26(11-7-21)43(41,42)39-28-16-22(8-9-24(28)19-37-39)15-25(38(2)3)20-36-29(40)17-27(23-5-4-14-35-18-23)30(12-13-30)31(32,33)34/h4-11,14,16,18-19,25,27H,12-13,15,17,20H2,1-3H3,(H,36,40)/t25-,27+/m0/s1
InChIKeyISAFFZDQZKSIGP-AHKZPQOWSA-N
MW613.71 g/mol
LogP5.08
Rot. Bonds11

About (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025497) has the molecular formula C31H34F3N5O3S and a molecular weight of 613.71 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025497
Molecular FormulaC31H34F3N5O3S
Molecular Weight613.71 g/mol
Exact Mass613.23
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3ccc(C[C@@H](CNC(=O)C[C@H](c4cccnc4)C4(C(F)(F)F)CC4)N(C)C)cc32)cc1
InChIInChI=1S/C31H34F3N5O3S/c1-21-6-10-26(11-7-21)43(41,42)39-28-16-22(8-9-24(28)19-37-39)15-25(38(2)3)20-36-29(40)17-27(23-5-4-14-35-18-23)30(12-13-30)31(32,33)34/h4-11,14,16,18-19,25,27H,12-13,15,17,20H2,1-3H3,(H,36,40)/t25-,27+/m0/s1
InChIKeyISAFFZDQZKSIGP-AHKZPQOWSA-N
XLogP5.08
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

CID 167188710
CID 167188710
CID 155536398
CID 155536398
CID 166025509
CID 166025509
CID 166025589
CID 166025589
CID 122443244
CID 122443244
CID 135334811
CID 135334811
CID 166025364
CID 166025364
CID 166025510
CID 166025510
CID 118950764
CID 118950764
CID 156829523
CID 156829523
CID 165403218
CID 165403218
CID 166025278
CID 166025278

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025497) is (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ccc(S(=O)(=O)n2ncc3ccc(C[C@@H](CNC(=O)C[C@H](c4cccnc4)C4(C(F)(F)F)CC4)N(C)C)cc32)cc1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is ISAFFZDQZKSIGP-AHKZPQOWSA-N. The full InChI is InChI=1S/C31H34F3N5O3S/c1-21-6-10-26(11-7-21)43(41,42)39-28-16-22(8-9-24(28)19-37-39)15-25(38(2)3)20-36-29(40)17-27(23-5-4-14-35-18-23)30(12-13-30)31(32,33)34/h4-11,14,16,18-19,25,27H,12-13,15,17,20H2,1-3H3,(H,36,40)/t25-,27+/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 613.71 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).