1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

C25H20F4N6O — CID 135151064

IUPAC1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
SMILESCCC(F)(F)c1ccc(-c2ccc(NC(=O)C3(c4ccc(F)c(F)c4)CC3)cc2-c2nn[nH]n2)cn1
InChIInChI=1S/C25H20F4N6O/c1-2-25(28,29)21-8-3-14(13-30-21)17-6-5-16(12-18(17)22-32-34-35-33-22)31-23(36)24(9-10-24)15-4-7-19(26)20(27)11-15/h3-8,11-13H,2,9-10H2,1H3,(H,31,36)(H,32,33,34,35)
InChIKeyXLECQBXNSAQLAA-UHFFFAOYSA-N
MW496.47 g/mol
LogP5.38
Rot. Bonds7

About 1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 135151064) has the molecular formula C25H20F4N6O and a molecular weight of 496.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID135151064
Molecular FormulaC25H20F4N6O
Molecular Weight496.47 g/mol
Exact Mass496.16
IUPAC Name1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
SMILESCCC(F)(F)c1ccc(-c2ccc(NC(=O)C3(c4ccc(F)c(F)c4)CC3)cc2-c2nn[nH]n2)cn1
InChIInChI=1S/C25H20F4N6O/c1-2-25(28,29)21-8-3-14(13-30-21)17-6-5-16(12-18(17)22-32-34-35-33-22)31-23(36)24(9-10-24)15-4-7-19(26)20(27)11-15/h3-8,11-13H,2,9-10H2,1H3,(H,31,36)(H,32,33,34,35)
InChIKeyXLECQBXNSAQLAA-UHFFFAOYSA-N
XLogP5.38
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (CID 135151064) is 1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is CCC(F)(F)c1ccc(-c2ccc(NC(=O)C3(c4ccc(F)c(F)c4)CC3)cc2-c2nn[nH]n2)cn1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is XLECQBXNSAQLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O/c1-2-25(28,29)21-8-3-14(13-30-21)17-6-5-16(12-18(17)22-32-34-35-33-22)31-23(36)24(9-10-24)15-4-7-19(26)20(27)11-15/h3-8,11-13H,2,9-10H2,1H3,(H,31,36)(H,32,33,34,35).
What are the key properties of 1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 496.47 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[4-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135151064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).