N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide

C20H20F2N4OS — CID 45199466

IUPACN-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCn1cc(CN2CCCC2c2ccc(C(=O)Nc3cccc(F)c3F)s2)cn1
InChIInChI=1S/C20H20F2N4OS/c1-25-11-13(10-23-25)12-26-9-3-6-16(26)17-7-8-18(28-17)20(27)24-15-5-2-4-14(21)19(15)22/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,24,27)
InChIKeyVXPFLDAUCJGDCU-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.35
Rot. Bonds5

About N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide

N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide (PubChem CID 45199466) has the molecular formula C20H20F2N4OS and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
PubChem CID45199466
Molecular FormulaC20H20F2N4OS
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC NameN-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCn1cc(CN2CCCC2c2ccc(C(=O)Nc3cccc(F)c3F)s2)cn1
InChIInChI=1S/C20H20F2N4OS/c1-25-11-13(10-23-25)12-26-9-3-6-16(26)17-7-8-18(28-17)20(27)24-15-5-2-4-14(21)19(15)22/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,24,27)
InChIKeyVXPFLDAUCJGDCU-UHFFFAOYSA-N
XLogP4.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide (CID 45199466) is N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide is Cn1cc(CN2CCCC2c2ccc(C(=O)Nc3cccc(F)c3F)s2)cn1.
What is the InChIKey of N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The InChIKey is VXPFLDAUCJGDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4OS/c1-25-11-13(10-23-25)12-26-9-3-6-16(26)17-7-8-18(28-17)20(27)24-15-5-2-4-14(21)19(15)22/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,24,27).
What are the key properties of N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 45199466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).