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

C31H33ClF3N5O3S — CID 166025530

IUPAC(3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4cncc(Cl)c4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=1S/C31H33ClF3N5O3S/c1-20-4-7-26(8-5-20)44(42,43)40-28-9-6-21(12-23(28)17-38-40)13-25(39(2)3)19-37-29(41)15-27(22-14-24(32)18-36-16-22)30(10-11-30)31(33,34)35/h4-9,12,14,16-18,25,27H,10-11,13,15,19H2,1-3H3,(H,37,41)/t25-,27+/m0/s1
InChIKeyHEMMFVDKGYXHLY-AHKZPQOWSA-N
MW648.15 g/mol
LogP5.74
Rot. Bonds11

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

(3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025530) has the molecular formula C31H33ClF3N5O3S and a molecular weight of 648.15 g/mol. Its IUPAC name is (3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025530
Molecular FormulaC31H33ClF3N5O3S
Molecular Weight648.15 g/mol
Exact Mass647.19
IUPAC Name(3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4cncc(Cl)c4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1
InChIInChI=1S/C31H33ClF3N5O3S/c1-20-4-7-26(8-5-20)44(42,43)40-28-9-6-21(12-23(28)17-38-40)13-25(39(2)3)19-37-29(41)15-27(22-14-24(32)18-36-16-22)30(10-11-30)31(33,34)35/h4-9,12,14,16-18,25,27H,10-11,13,15,19H2,1-3H3,(H,37,41)/t25-,27+/m0/s1
InChIKeyHEMMFVDKGYXHLY-AHKZPQOWSA-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)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025530) is (3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4cncc(Cl)c4)C4(C(F)(F)F)CC4)N(C)C)ccc32)cc1.
What is the InChIKey of (3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is HEMMFVDKGYXHLY-AHKZPQOWSA-N. The full InChI is InChI=1S/C31H33ClF3N5O3S/c1-20-4-7-26(8-5-20)44(42,43)40-28-9-6-21(12-23(28)17-38-40)13-25(39(2)3)19-37-29(41)15-27(22-14-24(32)18-36-16-22)30(10-11-30)31(33,34)35/h4-9,12,14,16-18,25,27H,10-11,13,15,19H2,1-3H3,(H,37,41)/t25-,27+/m0/s1.
What are the key properties of (3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-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)-3-(5-chloro-3-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).