(4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide

C25H29F3N4O — CID 171054440

IUPAC(4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
SMILESCN(C)[C@H](Cc1ccc2[nH]ncc2c1)CC(C(N)=O)C(c1ccccc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C25H29F3N4O/c1-32(2)19(13-16-8-9-21-18(12-16)15-30-31-21)14-20(23(29)33)22(17-6-4-3-5-7-17)24(10-11-24)25(26,27)28/h3-9,12,15,19-20,22H,10-11,13-14H2,1-2H3,(H2,29,33)(H,30,31)/t19-,20?,22?/m1/s1
InChIKeyXCSCWRIDEJFMLU-VRKFHHGPSA-N
MW458.53 g/mol
LogP4.65
Rot. Bonds9

About (4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide

(4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide (PubChem CID 171054440) has the molecular formula C25H29F3N4O and a molecular weight of 458.53 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
PubChem CID171054440
Molecular FormulaC25H29F3N4O
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name(4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
SMILESCN(C)[C@H](Cc1ccc2[nH]ncc2c1)CC(C(N)=O)C(c1ccccc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C25H29F3N4O/c1-32(2)19(13-16-8-9-21-18(12-16)15-30-31-21)14-20(23(29)33)22(17-6-4-3-5-7-17)24(10-11-24)25(26,27)28/h3-9,12,15,19-20,22H,10-11,13-14H2,1-2H3,(H2,29,33)(H,30,31)/t19-,20?,22?/m1/s1
InChIKeyXCSCWRIDEJFMLU-VRKFHHGPSA-N
XLogP4.65
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The IUPAC name of (4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide (CID 171054440) is (4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide.
What is the SMILES notation for (4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The canonical SMILES for (4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide is CN(C)[C@H](Cc1ccc2[nH]ncc2c1)CC(C(N)=O)C(c1ccccc1)C1(C(F)(F)F)CC1.
What is the InChIKey of (4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The InChIKey is XCSCWRIDEJFMLU-VRKFHHGPSA-N. The full InChI is InChI=1S/C25H29F3N4O/c1-32(2)19(13-16-8-9-21-18(12-16)15-30-31-21)14-20(23(29)33)22(17-6-4-3-5-7-17)24(10-11-24)25(26,27)28/h3-9,12,15,19-20,22H,10-11,13-14H2,1-2H3,(H2,29,33)(H,30,31)/t19-,20?,22?/m1/s1.
What are the key properties of (4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
(4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide has a molecular weight of 458.53 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-5-(1H-indazol-5-yl)-2-[phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide is sourced from PubChem (CID 171054440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).