3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide

C27H21F3N6O3 — CID 91362484

IUPAC3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide
SMILESO=C1Nc2cc(C=CCNC(=O)C3=CN=CN(Cc4ccc(F)c(F)c4)C3O)cc(F)c2C1=Cc1cnc[nH]1
InChIInChI=1S/C27H21F3N6O3/c28-20-4-3-16(7-21(20)29)12-36-14-32-11-19(27(36)39)25(37)33-5-1-2-15-6-22(30)24-18(9-17-10-31-13-34-17)26(38)35-23(24)8-15/h1-4,6-11,13-14,27,39H,5,12H2,(H,31,34)(H,33,37)(H,35,38)
InChIKeyRUMMBRIDOVJMDX-UHFFFAOYSA-N
MW534.50 g/mol
LogP3.20
Rot. Bonds7

About 3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide

3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide (PubChem CID 91362484) has the molecular formula C27H21F3N6O3 and a molecular weight of 534.50 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide
PubChem CID91362484
Molecular FormulaC27H21F3N6O3
Molecular Weight534.50 g/mol
Exact Mass534.16
IUPAC Name3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide
SMILESO=C1Nc2cc(C=CCNC(=O)C3=CN=CN(Cc4ccc(F)c(F)c4)C3O)cc(F)c2C1=Cc1cnc[nH]1
InChIInChI=1S/C27H21F3N6O3/c28-20-4-3-16(7-21(20)29)12-36-14-32-11-19(27(36)39)25(37)33-5-1-2-15-6-22(30)24-18(9-17-10-31-13-34-17)26(38)35-23(24)8-15/h1-4,6-11,13-14,27,39H,5,12H2,(H,31,34)(H,33,37)(H,35,38)
InChIKeyRUMMBRIDOVJMDX-UHFFFAOYSA-N
XLogP3.20
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide (CID 91362484) is 3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide is O=C1Nc2cc(C=CCNC(=O)C3=CN=CN(Cc4ccc(F)c(F)c4)C3O)cc(F)c2C1=Cc1cnc[nH]1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide?
The InChIKey is RUMMBRIDOVJMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O3/c28-20-4-3-16(7-21(20)29)12-36-14-32-11-19(27(36)39)25(37)33-5-1-2-15-6-22(30)24-18(9-17-10-31-13-34-17)26(38)35-23(24)8-15/h1-4,6-11,13-14,27,39H,5,12H2,(H,31,34)(H,33,37)(H,35,38).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide?
3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide has a molecular weight of 534.50 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-N-[3-[4-fluoro-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-4-hydroxy-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 91362484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).