4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C15H14ClF3N4OS — CID 142725121

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(Sc3ncc(C(F)(F)F)cc3Cl)CN2)CC1
InChIInChI=1S/C15H14ClF3N4OS/c16-10-3-8(15(17,18)19)5-22-13(10)25-9-4-11(21-6-9)12(24)23-14(7-20)1-2-14/h3,5,9,11,21H,1-2,4,6H2,(H,23,24)
InChIKeyZEJUOPYHWFOVNT-UHFFFAOYSA-N
MW390.82 g/mol
LogP2.75
Rot. Bonds4

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 142725121) has the molecular formula C15H14ClF3N4OS and a molecular weight of 390.82 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID142725121
Molecular FormulaC15H14ClF3N4OS
Molecular Weight390.82 g/mol
Exact Mass390.05
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(Sc3ncc(C(F)(F)F)cc3Cl)CN2)CC1
InChIInChI=1S/C15H14ClF3N4OS/c16-10-3-8(15(17,18)19)5-22-13(10)25-9-4-11(21-6-9)12(24)23-14(7-20)1-2-14/h3,5,9,11,21H,1-2,4,6H2,(H,23,24)
InChIKeyZEJUOPYHWFOVNT-UHFFFAOYSA-N
XLogP2.75
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 142725121) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)C2CC(Sc3ncc(C(F)(F)F)cc3Cl)CN2)CC1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is ZEJUOPYHWFOVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4OS/c16-10-3-8(15(17,18)19)5-22-13(10)25-9-4-11(21-6-9)12(24)23-14(7-20)1-2-14/h3,5,9,11,21H,1-2,4,6H2,(H,23,24).
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 390.82 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142725121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).