4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide

C26H18ClF2N7O2 — CID 173051884

IUPAC4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide
SMILESO=C1Nc2cc(/C=C/CNC(=O)c3nc(Cl)cc(Nc4ccc(F)c(F)c4)n3)ccc2C1=Cc1cnc[nH]1
InChIInChI=1S/C26H18ClF2N7O2/c27-22-11-23(33-15-4-6-19(28)20(29)10-15)36-24(35-22)26(38)31-7-1-2-14-3-5-17-18(9-16-12-30-13-32-16)25(37)34-21(17)8-14/h1-6,8-13H,7H2,(H,30,32)(H,31,38)(H,34,37)(H,33,35,36)/b2-1+,18-9?
InChIKeyJYZUMBIVOLVWKM-HSWNSSPZSA-N
MW533.93 g/mol
LogP4.81
Rot. Bonds7

About 4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide

4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide (PubChem CID 173051884) has the molecular formula C26H18ClF2N7O2 and a molecular weight of 533.93 g/mol. Its IUPAC name is 4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide
PubChem CID173051884
Molecular FormulaC26H18ClF2N7O2
Molecular Weight533.93 g/mol
Exact Mass533.12
IUPAC Name4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide
SMILESO=C1Nc2cc(/C=C/CNC(=O)c3nc(Cl)cc(Nc4ccc(F)c(F)c4)n3)ccc2C1=Cc1cnc[nH]1
InChIInChI=1S/C26H18ClF2N7O2/c27-22-11-23(33-15-4-6-19(28)20(29)10-15)36-24(35-22)26(38)31-7-1-2-14-3-5-17-18(9-16-12-30-13-32-16)25(37)34-21(17)8-14/h1-6,8-13H,7H2,(H,30,32)(H,31,38)(H,34,37)(H,33,35,36)/b2-1+,18-9?
InChIKeyJYZUMBIVOLVWKM-HSWNSSPZSA-N
XLogP4.81
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.93
LogP ≤ 54.81
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 4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide?
The IUPAC name of 4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide (CID 173051884) is 4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide is O=C1Nc2cc(/C=C/CNC(=O)c3nc(Cl)cc(Nc4ccc(F)c(F)c4)n3)ccc2C1=Cc1cnc[nH]1.
What is the InChIKey of 4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide?
The InChIKey is JYZUMBIVOLVWKM-HSWNSSPZSA-N. The full InChI is InChI=1S/C26H18ClF2N7O2/c27-22-11-23(33-15-4-6-19(28)20(29)10-15)36-24(35-22)26(38)31-7-1-2-14-3-5-17-18(9-16-12-30-13-32-16)25(37)34-21(17)8-14/h1-6,8-13H,7H2,(H,30,32)(H,31,38)(H,34,37)(H,33,35,36)/b2-1+,18-9?.
What are the key properties of 4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide?
4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide has a molecular weight of 533.93 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,4-difluoroanilino)-N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 173051884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).