cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide

C17H17FN2OS — CID 95276625

IUPACcis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESCCSc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)cn1
InChIInChI=1S/C17H17FN2OS/c1-2-22-16-8-7-13(10-19-16)20-17(21)15-9-14(15)11-3-5-12(18)6-4-11/h3-8,10,14-15H,2,9H2,1H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyRZMIFHYHTFVQNB-HUUCEWRRSA-N
MW316.40 g/mol
LogP4.07
Rot. Bonds5

About cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 95276625) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID95276625
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Namecis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESCCSc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)cn1
InChIInChI=1S/C17H17FN2OS/c1-2-22-16-8-7-13(10-19-16)20-17(21)15-9-14(15)11-3-5-12(18)6-4-11/h3-8,10,14-15H,2,9H2,1H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyRZMIFHYHTFVQNB-HUUCEWRRSA-N
XLogP4.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide (CID 95276625) is cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide is CCSc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)cn1.
What is the InChIKey of cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is RZMIFHYHTFVQNB-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H17FN2OS/c1-2-22-16-8-7-13(10-19-16)20-17(21)15-9-14(15)11-3-5-12(18)6-4-11/h3-8,10,14-15H,2,9H2,1H3,(H,20,21)/t14-,15-/m1/s1.
What are the key properties of cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(6-ethylsulfanyl-3-pyridinyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95276625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).