(3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C14H16Cl2F3N3O3 — CID 120954521

IUPAC(3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1ccc(Cl)cn1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C14H15ClF3N3O3.ClH/c1-7(12(22)20-11-3-2-8(15)4-19-11)21-5-9(13(23)24)10(6-21)14(16,17)18;/h2-4,7,9-10H,5-6H2,1H3,(H,23,24)(H,19,20,22);1H/t7?,9-,10-;/m1./s1
InChIKeyYCUGIOOVIQTRQH-SMRJKAIUSA-N
MW402.20 g/mol
LogP2.68
Rot. Bonds4

About (3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954521) has the molecular formula C14H16Cl2F3N3O3 and a molecular weight of 402.20 g/mol. Its IUPAC name is (3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120954521
Molecular FormulaC14H16Cl2F3N3O3
Molecular Weight402.20 g/mol
Exact Mass401.05
IUPAC Name(3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1ccc(Cl)cn1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C14H15ClF3N3O3.ClH/c1-7(12(22)20-11-3-2-8(15)4-19-11)21-5-9(13(23)24)10(6-21)14(16,17)18;/h2-4,7,9-10H,5-6H2,1H3,(H,23,24)(H,19,20,22);1H/t7?,9-,10-;/m1./s1
InChIKeyYCUGIOOVIQTRQH-SMRJKAIUSA-N
XLogP2.68
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(5-chloro-2-pyridinyl)-2-(4-fluoropiperidin-1-yl)propanamide
CID 164584586
(2S)-N-(5-chloro-2-pyridinyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 25340743
(3S,4S)-1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954045
N-(5-chloro-2-pyridinyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propanamide
CID 110019983
(2R)-N-(5-chloro-2-pyridinyl)-2-[(3R)-3-hydroxypiperidin-1-yl]propanamide
CID 98762896
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 25397777
(3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954280
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(5-chloro-2-pyridinyl)propanamide;hydrochloride
CID 120775078
(3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953830
(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954493
(3S,4S)-1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954026
(3S,4S)-1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954047

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954521) is (3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is CC(C(=O)Nc1ccc(Cl)cn1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is YCUGIOOVIQTRQH-SMRJKAIUSA-N. The full InChI is InChI=1S/C14H15ClF3N3O3.ClH/c1-7(12(22)20-11-3-2-8(15)4-19-11)21-5-9(13(23)24)10(6-21)14(16,17)18;/h2-4,7,9-10H,5-6H2,1H3,(H,23,24)(H,19,20,22);1H/t7?,9-,10-;/m1./s1.
What are the key properties of (3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 402.20 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).