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

C30H31F3N6O3 — CID 59724054

IUPACN-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c2nc(Nc3ccc(C4CCN(C(C)C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C30H31F3N6O3/c1-18(2)38-14-12-20(13-15-38)19-4-8-22(9-5-19)35-29-34-16-24-26(40)25(28(41)37-42-3)17-39(27(24)36-29)23-10-6-21(7-11-23)30(31,32)33/h4-11,16-18,20H,12-15H2,1-3H3,(H,37,41)(H,34,35,36)
InChIKeyUYRBDNYBKZGMIH-UHFFFAOYSA-N
MW580.61 g/mol
LogP5.42
Rot. Bonds7

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

N-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59724054) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is N-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID59724054
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC NameN-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c2nc(Nc3ccc(C4CCN(C(C)C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C30H31F3N6O3/c1-18(2)38-14-12-20(13-15-38)19-4-8-22(9-5-19)35-29-34-16-24-26(40)25(28(41)37-42-3)17-39(27(24)36-29)23-10-6-21(7-11-23)30(31,32)33/h4-11,16-18,20H,12-15H2,1-3H3,(H,37,41)(H,34,35,36)
InChIKeyUYRBDNYBKZGMIH-UHFFFAOYSA-N
XLogP5.42
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.42
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 N-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide (CID 59724054) is N-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c2nc(Nc3ccc(C4CCN(C(C)C)CC4)cc3)ncc2c1=O.
What is the InChIKey of N-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UYRBDNYBKZGMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-18(2)38-14-12-20(13-15-38)19-4-8-22(9-5-19)35-29-34-16-24-26(40)25(28(41)37-42-3)17-39(27(24)36-29)23-10-6-21(7-11-23)30(31,32)33/h4-11,16-18,20H,12-15H2,1-3H3,(H,37,41)(H,34,35,36).
What are the key properties of N-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
N-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 580.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-5-oxo-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).