3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide

C20H23ClFN3O2 — CID 121493719

IUPAC3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide
SMILESCC[C@H](NC(C)(C)CC(N)=O)c1ccc(Cl)c(C(=O)c2cccnc2)c1F
InChIInChI=1S/C20H23ClFN3O2/c1-4-15(25-20(2,3)10-16(23)26)13-7-8-14(21)17(18(13)22)19(27)12-6-5-9-24-11-12/h5-9,11,15,25H,4,10H2,1-3H3,(H2,23,26)/t15-/m0/s1
InChIKeyVLILZXBDAUKUIO-HNNXBMFYSA-N
MW391.87 g/mol
LogP3.80
Rot. Bonds8

About 3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide

3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide (PubChem CID 121493719) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is 3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide
PubChem CID121493719
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide
SMILESCC[C@H](NC(C)(C)CC(N)=O)c1ccc(Cl)c(C(=O)c2cccnc2)c1F
InChIInChI=1S/C20H23ClFN3O2/c1-4-15(25-20(2,3)10-16(23)26)13-7-8-14(21)17(18(13)22)19(27)12-6-5-9-24-11-12/h5-9,11,15,25H,4,10H2,1-3H3,(H2,23,26)/t15-/m0/s1
InChIKeyVLILZXBDAUKUIO-HNNXBMFYSA-N
XLogP3.80
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate
CID 123996420
(3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen
CID 162190195
(3R)-3-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-1-(cyclohexen-1-yl)pentan-1-one;molecular hydrogen
CID 158043497
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate
CID 142721064
(2,6-dichlorophenyl)-pyridin-3-ylmethanone
CID 14249700
[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(5-amino-3-pyridinyl)methanone;molecular hydrogen
CID 158049946
N'-[1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]cyclopentanecarbohydrazide
CID 140666600
[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone
CID 142721065
(2-chloro-5-fluorophenyl)-pyridin-3-ylmethanone
CID 112694365
3,3-dimethyl-4,4-dipyridin-3-ylbutanamide
CID 118946294
[4-chloro-2-(difluoromethyl)phenyl]-pyridin-3-ylmethanone
CID 134622134
[2-(difluoromethyl)-5-methoxyphenyl]-pyridin-3-ylmethanone
CID 134621203

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide?
The IUPAC name of 3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide (CID 121493719) is 3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide.
What is the SMILES notation for 3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide?
The canonical SMILES for 3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide is CC[C@H](NC(C)(C)CC(N)=O)c1ccc(Cl)c(C(=O)c2cccnc2)c1F.
What is the InChIKey of 3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide?
The InChIKey is VLILZXBDAUKUIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2/c1-4-15(25-20(2,3)10-16(23)26)13-7-8-14(21)17(18(13)22)19(27)12-6-5-9-24-11-12/h5-9,11,15,25H,4,10H2,1-3H3,(H2,23,26)/t15-/m0/s1.
What are the key properties of 3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide?
3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide has a molecular weight of 391.87 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]amino]-3-methylbutanamide is sourced from PubChem (CID 121493719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).