N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C26H25FN6O2 — CID 55983890

IUPACN-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1
InChIInChI=1S/C26H25FN6O2/c27-19-8-10-21(11-9-19)33-26(31-12-1-2-13-31)22(16-29-33)25(35)30-20-6-3-5-18(15-20)17-32-14-4-7-23(32)24(28)34/h1-3,5-6,8-13,15-16,23H,4,7,14,17H2,(H2,28,34)(H,30,35)
InChIKeyZCVAMUUEMGUNKK-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.50
Rot. Bonds7

About N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 55983890) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID55983890
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC NameN-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1
InChIInChI=1S/C26H25FN6O2/c27-19-8-10-21(11-9-19)33-26(31-12-1-2-13-31)22(16-29-33)25(35)30-20-6-3-5-18(15-20)17-32-14-4-7-23(32)24(28)34/h1-3,5-6,8-13,15-16,23H,4,7,14,17H2,(H2,28,34)(H,30,35)
InChIKeyZCVAMUUEMGUNKK-UHFFFAOYSA-N
XLogP3.50
TPSA98.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 55983890) is N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is NC(=O)C1CCCN1Cc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1.
What is the InChIKey of N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is ZCVAMUUEMGUNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c27-19-8-10-21(11-9-19)33-26(31-12-1-2-13-31)22(16-29-33)25(35)30-20-6-3-5-18(15-20)17-32-14-4-7-23(32)24(28)34/h1-3,5-6,8-13,15-16,23H,4,7,14,17H2,(H2,28,34)(H,30,35).
What are the key properties of N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55983890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).