2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide

C29H29F3N6O3 — CID 59724159

IUPAC2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCC(c2ccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
InChIInChI=1S/C29H29F3N6O3/c1-3-37-14-12-19(13-15-37)18-4-8-21(9-5-18)34-28-33-16-23-25(39)24(27(40)36-41-2)17-38(26(23)35-28)22-10-6-20(7-11-22)29(30,31)32/h4-11,16-17,19H,3,12-15H2,1-2H3,(H,36,40)(H,33,34,35)
InChIKeyWOJHURBFQJTHSM-UHFFFAOYSA-N
MW566.58 g/mol
LogP5.03
Rot. Bonds7

About 2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide

2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59724159) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is 2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID59724159
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Name2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCC(c2ccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
InChIInChI=1S/C29H29F3N6O3/c1-3-37-14-12-19(13-15-37)18-4-8-21(9-5-18)34-28-33-16-23-25(39)24(27(40)36-41-2)17-38(26(23)35-28)22-10-6-20(7-11-22)29(30,31)32/h4-11,16-17,19H,3,12-15H2,1-2H3,(H,36,40)(H,33,34,35)
InChIKeyWOJHURBFQJTHSM-UHFFFAOYSA-N
XLogP5.03
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide (CID 59724159) is 2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide is CCN1CCC(c2ccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WOJHURBFQJTHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c1-3-37-14-12-19(13-15-37)18-4-8-21(9-5-18)34-28-33-16-23-25(39)24(27(40)36-41-2)17-38(26(23)35-28)22-10-6-20(7-11-22)29(30,31)32/h4-11,16-17,19H,3,12-15H2,1-2H3,(H,36,40)(H,33,34,35).
What are the key properties of 2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 566.58 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).