(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H12ClF3N4O — CID 120923370

IUPAC(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1c(Cl)cnc(N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)c1C#N
InChIInChI=1S/C13H12ClF3N4O/c1-6-7(2-18)12(20-3-10(6)14)21-4-8(11(19)22)9(5-21)13(15,16)17/h3,8-9H,4-5H2,1H3,(H2,19,22)/t8-,9-/m1/s1
InChIKeyAHLKVKSUZAQHIA-RKDXNWHRSA-N
MW332.71 g/mol
LogP2.02
Rot. Bonds2

About (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120923370) has the molecular formula C13H12ClF3N4O and a molecular weight of 332.71 g/mol. Its IUPAC name is (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120923370
Molecular FormulaC13H12ClF3N4O
Molecular Weight332.71 g/mol
Exact Mass332.07
IUPAC Name(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1c(Cl)cnc(N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)c1C#N
InChIInChI=1S/C13H12ClF3N4O/c1-6-7(2-18)12(20-3-10(6)14)21-4-8(11(19)22)9(5-21)13(15,16)17/h3,8-9H,4-5H2,1H3,(H2,19,22)/t8-,9-/m1/s1
InChIKeyAHLKVKSUZAQHIA-RKDXNWHRSA-N
XLogP2.02
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropanamide
CID 2333297
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxamide
CID 4328595
{1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinyl}(1-pyrrolidinyl)methanone
CID 2766907
1-[5-Chloro-3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 2822363
3-Chloro-2-[3-(pyrrolidine-1-carbonyl)azetidin-1-yl]-5-(trifluoromethyl)pyridine
CID 110208777
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methylpyrrolidin-2-one
CID 67953789
N-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide
CID 146286858
N-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide;ethane
CID 153377745
3-chloro-N-ethyl-5-(trifluoromethyl)pyridin-2-amine;iron(2+);2-methylpropanoylazanide
CID 173906736
N-[3-chloro-4-ethyl-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 175275553
(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
CID 1486202
(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
CID 1486203

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120923370) is (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is Cc1c(Cl)cnc(N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)c1C#N.
What is the InChIKey of (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is AHLKVKSUZAQHIA-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H12ClF3N4O/c1-6-7(2-18)12(20-3-10(6)14)21-4-8(11(19)22)9(5-21)13(15,16)17/h3,8-9H,4-5H2,1H3,(H2,19,22)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 332.71 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120923370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).