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

C28H19F2N5O2 — CID 53495662

IUPAC1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2nccc(-c3cc[nH]c3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C28H19F2N5O2/c29-24-5-3-19(13-25(24)30)16-35-17-32-15-23(28(35)37)27(36)34-9-1-2-18-4-6-26-22(12-18)21(8-11-33-26)20-7-10-31-14-20/h3-8,10-15,17,31H,9,16H2,(H,34,36)
InChIKeyJHNBFXMHLPJUBN-UHFFFAOYSA-N
MW495.49 g/mol
LogP3.89
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide (PubChem CID 53495662) has the molecular formula C28H19F2N5O2 and a molecular weight of 495.49 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
PubChem CID53495662
Molecular FormulaC28H19F2N5O2
Molecular Weight495.49 g/mol
Exact Mass495.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2nccc(-c3cc[nH]c3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C28H19F2N5O2/c29-24-5-3-19(13-25(24)30)16-35-17-32-15-23(28(35)37)27(36)34-9-1-2-18-4-6-26-22(12-18)21(8-11-33-26)20-7-10-31-14-20/h3-8,10-15,17,31H,9,16H2,(H,34,36)
InChIKeyJHNBFXMHLPJUBN-UHFFFAOYSA-N
XLogP3.89
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide (CID 53495662) is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2nccc(-c3cc[nH]c3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
The InChIKey is JHNBFXMHLPJUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N5O2/c29-24-5-3-19(13-25(24)30)16-35-17-32-15-23(28(35)37)27(36)34-9-1-2-18-4-6-26-22(12-18)21(8-11-33-26)20-7-10-31-14-20/h3-8,10-15,17,31H,9,16H2,(H,34,36).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(1H-pyrrol-3-yl)quinolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 53495662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).