2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C23H28F3N5O — CID 159757187

IUPAC2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H28F3N5O/c1-14(2)9-21-28-10-16-7-8-31(13-20(16)29-21)22(32)30-19-12-27-11-18(19)15-3-5-17(6-4-15)23(24,25)26/h3-6,10,14,18-19,27H,7-9,11-13H2,1-2H3,(H,30,32)/t18-,19+/m0/s1
InChIKeyNEKMCPXPKINRNR-RBUKOAKNSA-N
MW447.51 g/mol
LogP3.52
Rot. Bonds4

About 2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 159757187) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID159757187
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H28F3N5O/c1-14(2)9-21-28-10-16-7-8-31(13-20(16)29-21)22(32)30-19-12-27-11-18(19)15-3-5-17(6-4-15)23(24,25)26/h3-6,10,14,18-19,27H,7-9,11-13H2,1-2H3,(H,30,32)/t18-,19+/m0/s1
InChIKeyNEKMCPXPKINRNR-RBUKOAKNSA-N
XLogP3.52
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 159757187) is 2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Cc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is NEKMCPXPKINRNR-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-14(2)9-21-28-10-16-7-8-31(13-20(16)29-21)22(32)30-19-12-27-11-18(19)15-3-5-17(6-4-15)23(24,25)26/h3-6,10,14,18-19,27H,7-9,11-13H2,1-2H3,(H,30,32)/t18-,19+/m0/s1.
What are the key properties of 2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159757187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).