N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide

C29H24F4N6O3 — CID 118393397

IUPACN-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(CNC(=O)C4CCC(=O)N4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C29H24F4N6O3/c1-39-12-11-22(38-39)18-13-19(21(30)14-20(18)29(31,32)33)27(41)37-23-8-7-17(35-26(23)16-5-3-2-4-6-16)15-34-28(42)24-9-10-25(40)36-24/h2-8,11-14,24H,9-10,15H2,1H3,(H,34,42)(H,36,40)(H,37,41)
InChIKeyPRMAXJDIOLIDRZ-UHFFFAOYSA-N
MW580.54 g/mol
LogP4.45
Rot. Bonds7

About N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide

N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 118393397) has the molecular formula C29H24F4N6O3 and a molecular weight of 580.54 g/mol. Its IUPAC name is N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID118393397
Molecular FormulaC29H24F4N6O3
Molecular Weight580.54 g/mol
Exact Mass580.18
IUPAC NameN-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(CNC(=O)C4CCC(=O)N4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C29H24F4N6O3/c1-39-12-11-22(38-39)18-13-19(21(30)14-20(18)29(31,32)33)27(41)37-23-8-7-17(35-26(23)16-5-3-2-4-6-16)15-34-28(42)24-9-10-25(40)36-24/h2-8,11-14,24H,9-10,15H2,1H3,(H,34,42)(H,36,40)(H,37,41)
InChIKeyPRMAXJDIOLIDRZ-UHFFFAOYSA-N
XLogP4.45
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 118393397) is N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide is Cn1ccc(-c2cc(C(=O)Nc3ccc(CNC(=O)C4CCC(=O)N4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is PRMAXJDIOLIDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O3/c1-39-12-11-22(38-39)18-13-19(21(30)14-20(18)29(31,32)33)27(41)37-23-8-7-17(35-26(23)16-5-3-2-4-6-16)15-34-28(42)24-9-10-25(40)36-24/h2-8,11-14,24H,9-10,15H2,1H3,(H,34,42)(H,36,40)(H,37,41).
What are the key properties of N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 580.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 118393397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).