N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide

C27H24F4N4O2 — CID 155311130

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cccc(C(C)(F)F)c2)c(C)nn1-c1ccc(OC(F)F)c(-c2cccnc2)c1
InChIInChI=1S/C27H24F4N4O2/c1-4-22-24(25(36)33-19-9-5-8-18(13-19)27(3,30)31)16(2)34-35(22)20-10-11-23(37-26(28)29)21(14-20)17-7-6-12-32-15-17/h5-15,26H,4H2,1-3H3,(H,33,36)
InChIKeyRGQLEHQFPPTTQP-UHFFFAOYSA-N
MW512.51 g/mol
LogP6.77
Rot. Bonds8

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide (PubChem CID 155311130) has the molecular formula C27H24F4N4O2 and a molecular weight of 512.51 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide
PubChem CID155311130
Molecular FormulaC27H24F4N4O2
Molecular Weight512.51 g/mol
Exact Mass512.18
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cccc(C(C)(F)F)c2)c(C)nn1-c1ccc(OC(F)F)c(-c2cccnc2)c1
InChIInChI=1S/C27H24F4N4O2/c1-4-22-24(25(36)33-19-9-5-8-18(13-19)27(3,30)31)16(2)34-35(22)20-10-11-23(37-26(28)29)21(14-20)17-7-6-12-32-15-17/h5-15,26H,4H2,1-3H3,(H,33,36)
InChIKeyRGQLEHQFPPTTQP-UHFFFAOYSA-N
XLogP6.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide (CID 155311130) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide is CCc1c(C(=O)Nc2cccc(C(C)(F)F)c2)c(C)nn1-c1ccc(OC(F)F)c(-c2cccnc2)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide?
The InChIKey is RGQLEHQFPPTTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O2/c1-4-22-24(25(36)33-19-9-5-8-18(13-19)27(3,30)31)16(2)34-35(22)20-10-11-23(37-26(28)29)21(14-20)17-7-6-12-32-15-17/h5-15,26H,4H2,1-3H3,(H,33,36).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-5-ethyl-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155311130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).