N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C37H31F6N5O2 — CID 59407230

IUPACN-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)cc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C37H31F6N5O2/c1-3-23-17-26(24-10-12-27(13-11-24)35(50,36(38,39)40)37(41,42)43)19-28(18-23)45-34(49)48-16-14-31-30(21-48)32(29-9-5-4-7-22(29)2)47-33(46-31)25-8-6-15-44-20-25/h4-13,15,17-20,50H,3,14,16,21H2,1-2H3,(H,45,49)
InChIKeyQMGFFQWITCAEPQ-UHFFFAOYSA-N
MW691.68 g/mol
LogP8.65
Rot. Bonds6

About N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 59407230) has the molecular formula C37H31F6N5O2 and a molecular weight of 691.68 g/mol. Its IUPAC name is N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID59407230
Molecular FormulaC37H31F6N5O2
Molecular Weight691.68 g/mol
Exact Mass691.24
IUPAC NameN-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)cc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C37H31F6N5O2/c1-3-23-17-26(24-10-12-27(13-11-24)35(50,36(38,39)40)37(41,42)43)19-28(18-23)45-34(49)48-16-14-31-30(21-48)32(29-9-5-4-7-22(29)2)47-33(46-31)25-8-6-15-44-20-25/h4-13,15,17-20,50H,3,14,16,21H2,1-2H3,(H,45,49)
InChIKeyQMGFFQWITCAEPQ-UHFFFAOYSA-N
XLogP8.65
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.68
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 59407230) is N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CCc1cc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)cc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1.
What is the InChIKey of N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is QMGFFQWITCAEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F6N5O2/c1-3-23-17-26(24-10-12-27(13-11-24)35(50,36(38,39)40)37(41,42)43)19-28(18-23)45-34(49)48-16-14-31-30(21-48)32(29-9-5-4-7-22(29)2)47-33(46-31)25-8-6-15-44-20-25/h4-13,15,17-20,50H,3,14,16,21H2,1-2H3,(H,45,49).
What are the key properties of N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 691.68 g/mol, XLogP of 8.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59407230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).