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

C25H22ClF5N6O — CID 118030041

IUPACN-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@@H]1CNC[C@H]1c1ccc(Cl)c(F)c1)N1CCc2cnc(Nc3ccc(F)cc3C(F)(F)F)nc2C1
InChIInChI=1S/C25H22ClF5N6O/c26-18-3-1-13(7-19(18)28)16-10-32-11-21(16)36-24(38)37-6-5-14-9-33-23(35-22(14)12-37)34-20-4-2-15(27)8-17(20)25(29,30)31/h1-4,7-9,16,21,32H,5-6,10-12H2,(H,36,38)(H,33,34,35)/t16-,21+/m0/s1
InChIKeyVJJYXLHRSMZJPC-HRAATJIYSA-N
MW552.94 g/mol
LogP4.99
Rot. Bonds4

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

N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118030041) has the molecular formula C25H22ClF5N6O and a molecular weight of 552.94 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118030041
Molecular FormulaC25H22ClF5N6O
Molecular Weight552.94 g/mol
Exact Mass552.15
IUPAC NameN-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@@H]1CNC[C@H]1c1ccc(Cl)c(F)c1)N1CCc2cnc(Nc3ccc(F)cc3C(F)(F)F)nc2C1
InChIInChI=1S/C25H22ClF5N6O/c26-18-3-1-13(7-19(18)28)16-10-32-11-21(16)36-24(38)37-6-5-14-9-33-23(35-22(14)12-37)34-20-4-2-15(27)8-17(20)25(29,30)31/h1-4,7-9,16,21,32H,5-6,10-12H2,(H,36,38)(H,33,34,35)/t16-,21+/m0/s1
InChIKeyVJJYXLHRSMZJPC-HRAATJIYSA-N
XLogP4.99
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.94
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118030041) is N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is O=C(N[C@@H]1CNC[C@H]1c1ccc(Cl)c(F)c1)N1CCc2cnc(Nc3ccc(F)cc3C(F)(F)F)nc2C1.
What is the InChIKey of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is VJJYXLHRSMZJPC-HRAATJIYSA-N. The full InChI is InChI=1S/C25H22ClF5N6O/c26-18-3-1-13(7-19(18)28)16-10-32-11-21(16)36-24(38)37-6-5-14-9-33-23(35-22(14)12-37)34-20-4-2-15(27)8-17(20)25(29,30)31/h1-4,7-9,16,21,32H,5-6,10-12H2,(H,36,38)(H,33,34,35)/t16-,21+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 552.94 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118030041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).