(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide

C22H27FN4O — CID 166025432

IUPAC(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide
SMILESC[C@@H](CC(=O)NC[C@H](Cc1ccc2[nH]ncc2c1)N(C)C)c1ccc(F)cc1
InChIInChI=1S/C22H27FN4O/c1-15(17-5-7-19(23)8-6-17)10-22(28)24-14-20(27(2)3)12-16-4-9-21-18(11-16)13-25-26-21/h4-9,11,13,15,20H,10,12,14H2,1-3H3,(H,24,28)(H,25,26)/t15-,20-/m0/s1
InChIKeyLLBNZXWIFXXKFD-YWZLYKJASA-N
MW382.48 g/mol
LogP3.48
Rot. Bonds8

About (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide

(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide (PubChem CID 166025432) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide
PubChem CID166025432
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide
SMILESC[C@@H](CC(=O)NC[C@H](Cc1ccc2[nH]ncc2c1)N(C)C)c1ccc(F)cc1
InChIInChI=1S/C22H27FN4O/c1-15(17-5-7-19(23)8-6-17)10-22(28)24-14-20(27(2)3)12-16-4-9-21-18(11-16)13-25-26-21/h4-9,11,13,15,20H,10,12,14H2,1-3H3,(H,24,28)(H,25,26)/t15-,20-/m0/s1
InChIKeyLLBNZXWIFXXKFD-YWZLYKJASA-N
XLogP3.48
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide
CID 166025605
(3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylpropanamide
CID 166025522
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025401
3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide
CID 167562244
(3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(2-methyl-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 165405592
N-[2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(2-methyl-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 174189229
(3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid
CID 167595555
(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(2-methyl-4-pyridinyl)propanamide
CID 167572201
(2S)-3-(1H-indazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 139568872
N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide
CID 175526217
[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate
CID 165405285
(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide
CID 167710426

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide?
The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide (CID 166025432) is (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide.
What is the SMILES notation for (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide?
The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide is C[C@@H](CC(=O)NC[C@H](Cc1ccc2[nH]ncc2c1)N(C)C)c1ccc(F)cc1.
What is the InChIKey of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide?
The InChIKey is LLBNZXWIFXXKFD-YWZLYKJASA-N. The full InChI is InChI=1S/C22H27FN4O/c1-15(17-5-7-19(23)8-6-17)10-22(28)24-14-20(27(2)3)12-16-4-9-21-18(11-16)13-25-26-21/h4-9,11,13,15,20H,10,12,14H2,1-3H3,(H,24,28)(H,25,26)/t15-,20-/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide?
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide has a molecular weight of 382.48 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide is sourced from PubChem (CID 166025432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).