1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide

C29H25F2N5O3 — CID 53495661

IUPAC1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncc(OC3CCNCC3)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C29H25F2N5O3/c30-25-5-3-20(13-26(25)31)17-36-18-33-16-24(29(36)38)28(37)34-9-1-2-19-4-6-27-21(12-19)14-23(15-35-27)39-22-7-10-32-11-8-22/h3-6,12-16,18,22,32H,7-11,17H2,(H,34,37)
InChIKeyBVTKOPARLHPQNK-UHFFFAOYSA-N
MW529.55 g/mol
LogP3.03
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide (PubChem CID 53495661) has the molecular formula C29H25F2N5O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
PubChem CID53495661
Molecular FormulaC29H25F2N5O3
Molecular Weight529.55 g/mol
Exact Mass529.19
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncc(OC3CCNCC3)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C29H25F2N5O3/c30-25-5-3-20(13-26(25)31)17-36-18-33-16-24(29(36)38)28(37)34-9-1-2-19-4-6-27-21(12-19)14-23(15-35-27)39-22-7-10-32-11-8-22/h3-6,12-16,18,22,32H,7-11,17H2,(H,34,37)
InChIKeyBVTKOPARLHPQNK-UHFFFAOYSA-N
XLogP3.03
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide (CID 53495661) is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2ncc(OC3CCNCC3)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The InChIKey is BVTKOPARLHPQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O3/c30-25-5-3-20(13-26(25)31)17-36-18-33-16-24(29(36)38)28(37)34-9-1-2-19-4-6-27-21(12-19)14-23(15-35-27)39-22-7-10-32-11-8-22/h3-6,12-16,18,22,32H,7-11,17H2,(H,34,37).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 53495661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).