N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide

C21H21FN4O3 — CID 128966659

IUPACN-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN4O3/c1-13-18(7-8-29-13)21(28)23-10-14-9-19(27)25(2)20(14)15-11-24-26(12-15)17-5-3-16(22)4-6-17/h3-8,11-12,14,20H,9-10H2,1-2H3,(H,23,28)/t14-,20+/m0/s1
InChIKeyCAFDPNGTPDNPIM-VBKZILBWSA-N
MW396.42 g/mol
LogP2.86
Rot. Bonds5

About N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide

N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide (PubChem CID 128966659) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide
PubChem CID128966659
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN4O3/c1-13-18(7-8-29-13)21(28)23-10-14-9-19(27)25(2)20(14)15-11-24-26(12-15)17-5-3-16(22)4-6-17/h3-8,11-12,14,20H,9-10H2,1-2H3,(H,23,28)/t14-,20+/m0/s1
InChIKeyCAFDPNGTPDNPIM-VBKZILBWSA-N
XLogP2.86
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide (CID 128966659) is N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide?
The InChIKey is CAFDPNGTPDNPIM-VBKZILBWSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-13-18(7-8-29-13)21(28)23-10-14-9-19(27)25(2)20(14)15-11-24-26(12-15)17-5-3-16(22)4-6-17/h3-8,11-12,14,20H,9-10H2,1-2H3,(H,23,28)/t14-,20+/m0/s1.
What are the key properties of N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide?
N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 128966659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).