N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C18H20F3N5O3S — CID 90404389

IUPACN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)C3(C(F)(F)F)CC3)[C@H](c3ccccn3)C2)c1
InChIInChI=1S/C18H20F3N5O3S/c1-25-10-15(23-11-25)30(28,29)26-8-12(13-4-2-3-7-22-13)14(9-26)24-16(27)17(5-6-17)18(19,20)21/h2-4,7,10-12,14H,5-6,8-9H2,1H3,(H,24,27)/t12-,14+/m0/s1
InChIKeyWEAUJTOQHLQJQM-GXTWGEPZSA-N
MW443.45 g/mol
LogP1.43
Rot. Bonds5

About N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 90404389) has the molecular formula C18H20F3N5O3S and a molecular weight of 443.45 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID90404389
Molecular FormulaC18H20F3N5O3S
Molecular Weight443.45 g/mol
Exact Mass443.12
IUPAC NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)C3(C(F)(F)F)CC3)[C@H](c3ccccn3)C2)c1
InChIInChI=1S/C18H20F3N5O3S/c1-25-10-15(23-11-25)30(28,29)26-8-12(13-4-2-3-7-22-13)14(9-26)24-16(27)17(5-6-17)18(19,20)21/h2-4,7,10-12,14H,5-6,8-9H2,1H3,(H,24,27)/t12-,14+/m0/s1
InChIKeyWEAUJTOQHLQJQM-GXTWGEPZSA-N
XLogP1.43
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 90404389) is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Cn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)C3(C(F)(F)F)CC3)[C@H](c3ccccn3)C2)c1.
What is the InChIKey of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is WEAUJTOQHLQJQM-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H20F3N5O3S/c1-25-10-15(23-11-25)30(28,29)26-8-12(13-4-2-3-7-22-13)14(9-26)24-16(27)17(5-6-17)18(19,20)21/h2-4,7,10-12,14H,5-6,8-9H2,1H3,(H,24,27)/t12-,14+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 90404389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).