(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide

C25H22FN5O2 — CID 71276314

IUPAC(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@@H]1c1cncnc1
InChIInChI=1S/C25H22FN5O2/c1-15(2)13-31-23(17-11-28-14-29-12-17)22(19-5-3-4-6-20(19)25(31)33)24(32)30-18-7-8-21(26)16(9-18)10-27/h3-9,11-12,14-15,22-23H,13H2,1-2H3,(H,30,32)/t22-,23+/m1/s1
InChIKeyIECIUAKUBYSJAC-PKTZIBPZSA-N
MW443.48 g/mol
LogP4.06
Rot. Bonds5

About (3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71276314) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is (3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID71276314
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@@H]1c1cncnc1
InChIInChI=1S/C25H22FN5O2/c1-15(2)13-31-23(17-11-28-14-29-12-17)22(19-5-3-4-6-20(19)25(31)33)24(32)30-18-7-8-21(26)16(9-18)10-27/h3-9,11-12,14-15,22-23H,13H2,1-2H3,(H,30,32)/t22-,23+/m1/s1
InChIKeyIECIUAKUBYSJAC-PKTZIBPZSA-N
XLogP4.06
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 71276314) is (3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@@H]1c1cncnc1.
What is the InChIKey of (3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is IECIUAKUBYSJAC-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-15(2)13-31-23(17-11-28-14-29-12-17)22(19-5-3-4-6-20(19)25(31)33)24(32)30-18-7-8-21(26)16(9-18)10-27/h3-9,11-12,14-15,22-23H,13H2,1-2H3,(H,30,32)/t22-,23+/m1/s1.
What are the key properties of (3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71276314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).