5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide

C29H29FN6O2 — CID 23111873

IUPAC5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide
SMILESCC(C)C(=O)N(C)C1CCN(c2ccc3cc(NC(=O)c4ncc(-c5ccc(F)cc5)cn4)ccc3n2)C1
InChIInChI=1S/C29H29FN6O2/c1-18(2)29(38)35(3)24-12-13-36(17-24)26-11-6-20-14-23(9-10-25(20)34-26)33-28(37)27-31-15-21(16-32-27)19-4-7-22(30)8-5-19/h4-11,14-16,18,24H,12-13,17H2,1-3H3,(H,33,37)
InChIKeyOKVHDDHQSQJOKP-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.78
Rot. Bonds6

About 5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide

5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide (PubChem CID 23111873) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide
PubChem CID23111873
Molecular FormulaC29H29FN6O2
Molecular Weight512.59 g/mol
Exact Mass512.23
IUPAC Name5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide
SMILESCC(C)C(=O)N(C)C1CCN(c2ccc3cc(NC(=O)c4ncc(-c5ccc(F)cc5)cn4)ccc3n2)C1
InChIInChI=1S/C29H29FN6O2/c1-18(2)29(38)35(3)24-12-13-36(17-24)26-11-6-20-14-23(9-10-25(20)34-26)33-28(37)27-31-15-21(16-32-27)19-4-7-22(30)8-5-19/h4-11,14-16,18,24H,12-13,17H2,1-3H3,(H,33,37)
InChIKeyOKVHDDHQSQJOKP-UHFFFAOYSA-N
XLogP4.78
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide (CID 23111873) is 5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide is CC(C)C(=O)N(C)C1CCN(c2ccc3cc(NC(=O)c4ncc(-c5ccc(F)cc5)cn4)ccc3n2)C1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide?
The InChIKey is OKVHDDHQSQJOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-18(2)29(38)35(3)24-12-13-36(17-24)26-11-6-20-14-23(9-10-25(20)34-26)33-28(37)27-31-15-21(16-32-27)19-4-7-22(30)8-5-19/h4-11,14-16,18,24H,12-13,17H2,1-3H3,(H,33,37).
What are the key properties of 5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide?
5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 23111873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).