[5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate

C27H23ClF3N5O4 — CID 175079764

IUPAC[5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate
SMILESCOc1cn(C(CC2CC2)c2ncc(-c3ccc(OC(N)=O)nc3F)[nH]2)c(=O)cc1-c1cc(Cl)ccc1C(F)F
InChIInChI=1S/C27H23ClF3N5O4/c1-39-21-12-36(23(37)10-18(21)17-9-14(28)4-5-15(17)24(29)30)20(8-13-2-3-13)26-33-11-19(34-26)16-6-7-22(35-25(16)31)40-27(32)38/h4-7,9-13,20,24H,2-3,8H2,1H3,(H2,32,38)(H,33,34)
InChIKeyKGASELTUZYSHQF-UHFFFAOYSA-N
MW573.96 g/mol
LogP5.89
Rot. Bonds9

About [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate

[5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate (PubChem CID 175079764) has the molecular formula C27H23ClF3N5O4 and a molecular weight of 573.96 g/mol. Its IUPAC name is [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate.

Molecular Properties

Compound Name[5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate
PubChem CID175079764
Molecular FormulaC27H23ClF3N5O4
Molecular Weight573.96 g/mol
Exact Mass573.14
IUPAC Name[5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate
SMILESCOc1cn(C(CC2CC2)c2ncc(-c3ccc(OC(N)=O)nc3F)[nH]2)c(=O)cc1-c1cc(Cl)ccc1C(F)F
InChIInChI=1S/C27H23ClF3N5O4/c1-39-21-12-36(23(37)10-18(21)17-9-14(28)4-5-15(17)24(29)30)20(8-13-2-3-13)26-33-11-19(34-26)16-6-7-22(35-25(16)31)40-27(32)38/h4-7,9-13,20,24H,2-3,8H2,1H3,(H2,32,38)(H,33,34)
InChIKeyKGASELTUZYSHQF-UHFFFAOYSA-N
XLogP5.89
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.96
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate with MolForge

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Related Compounds

methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 71260445
US20230295157, Example 320
CID 162684037
US20230295157, Example 324
CID 162684089
US20230295157, Example 23
CID 162684388
US20230295157, Example 319
CID 162684509
US20230295157, Example 25
CID 162684578
US20230295157, Example 323
CID 169429004
US20230295157, Example 26
CID 178255254
methyl N-[15-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 78055927
[4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
CID 118221808
[4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
CID 118221846
[4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
CID 118221861

Frequently Asked Questions

What is the IUPAC name of [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate?
The IUPAC name of [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate (CID 175079764) is [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate.
What is the SMILES notation for [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate?
The canonical SMILES for [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate is COc1cn(C(CC2CC2)c2ncc(-c3ccc(OC(N)=O)nc3F)[nH]2)c(=O)cc1-c1cc(Cl)ccc1C(F)F.
What is the InChIKey of [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate?
The InChIKey is KGASELTUZYSHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O4/c1-39-21-12-36(23(37)10-18(21)17-9-14(28)4-5-15(17)24(29)30)20(8-13-2-3-13)26-33-11-19(34-26)16-6-7-22(35-25(16)31)40-27(32)38/h4-7,9-13,20,24H,2-3,8H2,1H3,(H2,32,38)(H,33,34).
What are the key properties of [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate?
[5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate has a molecular weight of 573.96 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[1-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl] carbamate is sourced from PubChem (CID 175079764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).