4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid

C15H12Cl2F3N5O2 — CID 134367827

IUPAC4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(-c3ccnc(F)c3)nc(Cl)c2Cl)CC(F)(F)C1
InChIInChI=1S/C15H12Cl2F3N5O2/c16-10-11(17)22-12(8-1-2-21-9(18)5-8)23-13(10)24-3-4-25(14(26)27)7-15(19,20)6-24/h1-2,5H,3-4,6-7H2,(H,26,27)
InChIKeyBACYZIISBNJNSJ-UHFFFAOYSA-N
MW422.19 g/mol
LogP3.42
Rot. Bonds2

About 4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid

4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid (PubChem CID 134367827) has the molecular formula C15H12Cl2F3N5O2 and a molecular weight of 422.19 g/mol. Its IUPAC name is 4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid
PubChem CID134367827
Molecular FormulaC15H12Cl2F3N5O2
Molecular Weight422.19 g/mol
Exact Mass421.03
IUPAC Name4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(-c3ccnc(F)c3)nc(Cl)c2Cl)CC(F)(F)C1
InChIInChI=1S/C15H12Cl2F3N5O2/c16-10-11(17)22-12(8-1-2-21-9(18)5-8)23-13(10)24-3-4-25(14(26)27)7-15(19,20)6-24/h1-2,5H,3-4,6-7H2,(H,26,27)
InChIKeyBACYZIISBNJNSJ-UHFFFAOYSA-N
XLogP3.42
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.19
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 151425197
4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 137289092
4-(2-fluoro-4-pyridinyl)benzoic acid
CID 155289889
5-chloro-4-(2,6-diazaspiro[4.5]decan-2-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291466
(3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 137291413
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(3-methylbutanoyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 158558920
5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile
CID 139297086
(2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537354
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one
CID 137291700
1-[4-[2-(3,4-difluorophenyl)quinazolin-4-yl]piperazin-1-yl]ethanone
CID 25133124
4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 143793994
(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56527948

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid (CID 134367827) is 4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCN(c2nc(-c3ccnc(F)c3)nc(Cl)c2Cl)CC(F)(F)C1.
What is the InChIKey of 4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid?
The InChIKey is BACYZIISBNJNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N5O2/c16-10-11(17)22-12(8-1-2-21-9(18)5-8)23-13(10)24-3-4-25(14(26)27)7-15(19,20)6-24/h1-2,5H,3-4,6-7H2,(H,26,27).
What are the key properties of 4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid?
4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid has a molecular weight of 422.19 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 134367827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).