CID 174116965

C25H21BClF2N5O3 — CID 174116965

IUPAC—
SMILES[B][C@@H](Oc1cc(C)n(-c2cc(-c3ccnc(C(C)(C)O)n3)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F
InChIInChI=1S/C25H21BClF2N5O3/c1-12-10-31-17(16-5-6-30-24(33-16)25(3,4)36)9-18(12)34-13(2)7-19(20(27)23(34)35)37-22(26)21-15(29)8-14(28)11-32-21/h5-11,22,36H,1-4H3/t22-/m0/s1
InChIKeyUCAIZVNJSRLQAE-QFIPXVFZSA-N
MW523.74 g/mol
LogP4.11
Rot. Bonds6

About CID 174116965

CID 174116965 (PubChem CID 174116965) has the molecular formula C25H21BClF2N5O3 and a molecular weight of 523.74 g/mol.

Molecular Properties

Compound NameCID 174116965
PubChem CID174116965
Molecular FormulaC25H21BClF2N5O3
Molecular Weight523.74 g/mol
Exact Mass523.14
IUPAC Name—
SMILES[B][C@@H](Oc1cc(C)n(-c2cc(-c3ccnc(C(C)(C)O)n3)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F
InChIInChI=1S/C25H21BClF2N5O3/c1-12-10-31-17(16-5-6-30-24(33-16)25(3,4)36)9-18(12)34-13(2)7-19(20(27)23(34)35)37-22(26)21-15(29)8-14(28)11-32-21/h5-11,22,36H,1-4H3/t22-/m0/s1
InChIKeyUCAIZVNJSRLQAE-QFIPXVFZSA-N
XLogP4.11
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.74
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 169130932
3-chloro-4-[1-(3,5-difluoro-2-pyridinyl)ethoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
CID 168985042
3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one
CID 86699307
4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
CID 163374574
3-cyclopropyl-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
CID 167239963
3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
CID 165398320
3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol
CID 155599898
2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile
CID 165398266
4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one
CID 170227991
3-chloro-1-[2-[2-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one
CID 155599942

Frequently Asked Questions

What is the IUPAC name of CID 174116965?
The IUPAC name of CID 174116965 (CID 174116965) is not available.
What is the SMILES notation for CID 174116965?
The canonical SMILES for CID 174116965 is [B][C@@H](Oc1cc(C)n(-c2cc(-c3ccnc(C(C)(C)O)n3)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F.
What is the InChIKey of CID 174116965?
The InChIKey is UCAIZVNJSRLQAE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21BClF2N5O3/c1-12-10-31-17(16-5-6-30-24(33-16)25(3,4)36)9-18(12)34-13(2)7-19(20(27)23(34)35)37-22(26)21-15(29)8-14(28)11-32-21/h5-11,22,36H,1-4H3/t22-/m0/s1.
What are the key properties of CID 174116965?
CID 174116965 has a molecular weight of 523.74 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174116965 is sourced from PubChem (CID 174116965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).