(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C31H33ClF3N5O3S — CID 166025433

IUPAC(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4ccncc4)C4(C(F)(F)F)CC4)N(C)C)c(Cl)cc32)cc1
InChIInChI=1S/C31H33ClF3N5O3S/c1-20-4-6-25(7-5-20)44(42,43)40-28-17-27(32)22(14-23(28)18-38-40)15-24(39(2)3)19-37-29(41)16-26(21-8-12-36-13-9-21)30(10-11-30)31(33,34)35/h4-9,12-14,17-18,24,26H,10-11,15-16,19H2,1-3H3,(H,37,41)/t24-,26+/m0/s1
InChIKeyDEQKSNVPLFKAAF-AZGAKELHSA-N
MW648.15 g/mol
LogP5.74
Rot. Bonds11

About (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025433) has the molecular formula C31H33ClF3N5O3S and a molecular weight of 648.15 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025433
Molecular FormulaC31H33ClF3N5O3S
Molecular Weight648.15 g/mol
Exact Mass647.19
IUPAC Name(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4ccncc4)C4(C(F)(F)F)CC4)N(C)C)c(Cl)cc32)cc1
InChIInChI=1S/C31H33ClF3N5O3S/c1-20-4-6-25(7-5-20)44(42,43)40-28-17-27(32)22(14-23(28)18-38-40)15-24(39(2)3)19-37-29(41)16-26(21-8-12-36-13-9-21)30(10-11-30)31(33,34)35/h4-9,12-14,17-18,24,26H,10-11,15-16,19H2,1-3H3,(H,37,41)/t24-,26+/m0/s1
InChIKeyDEQKSNVPLFKAAF-AZGAKELHSA-N
XLogP5.74
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.15
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide with MolForge

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Related Compounds

(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-6-yl)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025497
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(5-methylpyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025509
5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-N-methylpyridine-2-carboxamide
CID 126617383
(R)-N-((S)-3-(4-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl)-3-phenylbutanamide
CID 166025341
(S)-3-cyclopropyl-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(pyridin-3-yl)propanamide
CID 166025364
(R)-4-cyclopropyl-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(pyridin-3-yl)butanamide
CID 166025510
(S)-3-(4-chlorophenyl)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)butanamide
CID 166025534
(S)-N-((S)-3-(4-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl)-3-phenylbutanamide
CID 166025574
(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(2-methylpyridin-4-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025292
(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(6-methylpyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025310
(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025331
(3S)-N-[(2S)-2-dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(pyridin-4-yl)-3-[1-(trifluoromethyl)cyclopropyl]propenamide
CID 166025334

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025433) is (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4ccncc4)C4(C(F)(F)F)CC4)N(C)C)c(Cl)cc32)cc1.
What is the InChIKey of (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is DEQKSNVPLFKAAF-AZGAKELHSA-N. The full InChI is InChI=1S/C31H33ClF3N5O3S/c1-20-4-6-25(7-5-20)44(42,43)40-28-17-27(32)22(14-23(28)18-38-40)15-24(39(2)3)19-37-29(41)16-26(21-8-12-36-13-9-21)30(10-11-30)31(33,34)35/h4-9,12-14,17-18,24,26H,10-11,15-16,19H2,1-3H3,(H,37,41)/t24-,26+/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 648.15 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-[6-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).