8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide

C32H31F5N6O3 — CID 59724087

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(C4CCN(CC(F)(F)C(F)(F)F)CC4)c3)ncc2c1=O
InChIInChI=1S/C32H31F5N6O3/c1-46-41-29(45)26-17-43(24-9-8-19-4-2-5-22(19)15-24)28-25(27(26)44)16-38-30(40-28)39-23-7-3-6-21(14-23)20-10-12-42(13-11-20)18-31(33,34)32(35,36)37/h3,6-9,14-17,20H,2,4-5,10-13,18H2,1H3,(H,41,45)(H,38,39,40)
InChIKeyVXXLRKRVQFIFSI-UHFFFAOYSA-N
MW642.63 g/mol
LogP5.68
Rot. Bonds8

About 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59724087) has the molecular formula C32H31F5N6O3 and a molecular weight of 642.63 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID59724087
Molecular FormulaC32H31F5N6O3
Molecular Weight642.63 g/mol
Exact Mass642.24
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(C4CCN(CC(F)(F)C(F)(F)F)CC4)c3)ncc2c1=O
InChIInChI=1S/C32H31F5N6O3/c1-46-41-29(45)26-17-43(24-9-8-19-4-2-5-22(19)15-24)28-25(27(26)44)16-38-30(40-28)39-23-7-3-6-21(14-23)20-10-12-42(13-11-20)18-31(33,34)32(35,36)37/h3,6-9,14-17,20H,2,4-5,10-13,18H2,1H3,(H,41,45)(H,38,39,40)
InChIKeyVXXLRKRVQFIFSI-UHFFFAOYSA-N
XLogP5.68
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide (CID 59724087) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(C4CCN(CC(F)(F)C(F)(F)F)CC4)c3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VXXLRKRVQFIFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5N6O3/c1-46-41-29(45)26-17-43(24-9-8-19-4-2-5-22(19)15-24)28-25(27(26)44)16-38-30(40-28)39-23-7-3-6-21(14-23)20-10-12-42(13-11-20)18-31(33,34)32(35,36)37/h3,6-9,14-17,20H,2,4-5,10-13,18H2,1H3,(H,41,45)(H,38,39,40).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 642.63 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).