2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C31H32F2N6O3 — CID 25218653

IUPAC2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCC(F)(F)CC4)cc3)ncc2c1=O
InChIInChI=1S/C31H32F2N6O3/c1-42-37-29(41)26-19-39(24-10-7-21-3-2-4-22(21)17-24)28-25(27(26)40)18-34-30(36-28)35-23-8-5-20(6-9-23)11-14-38-15-12-31(32,33)13-16-38/h5-10,17-19H,2-4,11-16H2,1H3,(H,37,41)(H,34,35,36)
InChIKeyUFMVGZKURDIVSO-UHFFFAOYSA-N
MW574.63 g/mol
LogP4.58
Rot. Bonds8

About 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 25218653) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID25218653
Molecular FormulaC31H32F2N6O3
Molecular Weight574.63 g/mol
Exact Mass574.25
IUPAC Name2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCC(F)(F)CC4)cc3)ncc2c1=O
InChIInChI=1S/C31H32F2N6O3/c1-42-37-29(41)26-19-39(24-10-7-21-3-2-4-22(21)17-24)28-25(27(26)40)18-34-30(36-28)35-23-8-5-20(6-9-23)11-14-38-15-12-31(32,33)13-16-38/h5-10,17-19H,2-4,11-16H2,1H3,(H,37,41)(H,34,35,36)
InChIKeyUFMVGZKURDIVSO-UHFFFAOYSA-N
XLogP4.58
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.58
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-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 25218653) is 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCC(F)(F)CC4)cc3)ncc2c1=O.
What is the InChIKey of 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UFMVGZKURDIVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c1-42-37-29(41)26-19-39(24-10-7-21-3-2-4-22(21)17-24)28-25(27(26)40)18-34-30(36-28)35-23-8-5-20(6-9-23)11-14-38-15-12-31(32,33)13-16-38/h5-10,17-19H,2-4,11-16H2,1H3,(H,37,41)(H,34,35,36).
What are the key properties of 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 574.63 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 25218653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).