2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide

C34H42FN5O — CID 11534138

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCC(C)N(Cc1ccc(N2CCCC2)cc1)C(=O)c1cnc(N2CCC3CCCCC3C2)nc1-c1ccccc1F
InChIInChI=1S/C34H42FN5O/c1-24(2)40(22-25-13-15-28(16-14-25)38-18-7-8-19-38)33(41)30-21-36-34(37-32(30)29-11-5-6-12-31(29)35)39-20-17-26-9-3-4-10-27(26)23-39/h5-6,11-16,21,24,26-27H,3-4,7-10,17-20,22-23H2,1-2H3
InChIKeyQIOOYACJQGBIRJ-UHFFFAOYSA-N
MW555.74 g/mol
LogP6.95
Rot. Bonds7

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 11534138) has the molecular formula C34H42FN5O and a molecular weight of 555.74 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID11534138
Molecular FormulaC34H42FN5O
Molecular Weight555.74 g/mol
Exact Mass555.34
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCC(C)N(Cc1ccc(N2CCCC2)cc1)C(=O)c1cnc(N2CCC3CCCCC3C2)nc1-c1ccccc1F
InChIInChI=1S/C34H42FN5O/c1-24(2)40(22-25-13-15-28(16-14-25)38-18-7-8-19-38)33(41)30-21-36-34(37-32(30)29-11-5-6-12-31(29)35)39-20-17-26-9-3-4-10-27(26)23-39/h5-6,11-16,21,24,26-27H,3-4,7-10,17-20,22-23H2,1-2H3
InChIKeyQIOOYACJQGBIRJ-UHFFFAOYSA-N
XLogP6.95
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-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 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide (CID 11534138) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide is CC(C)N(Cc1ccc(N2CCCC2)cc1)C(=O)c1cnc(N2CCC3CCCCC3C2)nc1-c1ccccc1F.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is QIOOYACJQGBIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O/c1-24(2)40(22-25-13-15-28(16-14-25)38-18-7-8-19-38)33(41)30-21-36-34(37-32(30)29-11-5-6-12-31(29)35)39-20-17-26-9-3-4-10-27(26)23-39/h5-6,11-16,21,24,26-27H,3-4,7-10,17-20,22-23H2,1-2H3.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 555.74 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-fluorophenyl)-N-propan-2-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 11534138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).