CID 172923980

C22H19ClF3IN5O2- — CID 172923980

IUPAC—
SMILESOc1c(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc(-c2cccc(C(F)(F)[IH-])c2)c1Cl
InChIInChI=1S/C22H18ClF3IN5O2/c23-18-16(13-2-1-3-15(10-13)22(25,26)27)5-4-14(19(18)33)11-29-31-21-28-12-17(24)20(30-21)32-6-8-34-9-7-32/h1-5,10-12,33H,6-9H2,(H,28,30,31)/q-1/b29-11-
InChIKeyMPJCHMXEFFHVKQ-KYMQWJLESA-N
MW604.78 g/mol
LogP1.26
Rot. Bonds6

About CID 172923980

CID 172923980 (PubChem CID 172923980) has the molecular formula C22H19ClF3IN5O2- and a molecular weight of 604.78 g/mol.

Molecular Properties

Compound NameCID 172923980
PubChem CID172923980
Molecular FormulaC22H19ClF3IN5O2-
Molecular Weight604.78 g/mol
Exact Mass604.02
IUPAC Name—
SMILESOc1c(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc(-c2cccc(C(F)(F)[IH-])c2)c1Cl
InChIInChI=1S/C22H18ClF3IN5O2/c23-18-16(13-2-1-3-15(10-13)22(25,26)27)5-4-14(19(18)33)11-29-31-21-28-12-17(24)20(30-21)32-6-8-34-9-7-32/h1-5,10-12,33H,6-9H2,(H,28,30,31)/q-1/b29-11-
InChIKeyMPJCHMXEFFHVKQ-KYMQWJLESA-N
XLogP1.26
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.78
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 138508473
2,4-dichloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135846631
3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol
CID 58877230
4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 5188555
4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135627830
3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol
CID 58877270
3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol
CID 58877110
2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 136633987
2,6-dibromo-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 3456586
3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol;3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(trifluoromethyl)phenyl]phenol;3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(2-hydroxyphenyl)phenol;3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol;5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-(3-hydroxyphenyl)phenol
CID 172940806
2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol;2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol;5-fluoro-N-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 172956940
5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-(3-hydroxyphenyl)phenol;3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]phenol;3-[4-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]-2-(trifluoromethyl)phenyl]phenol
CID 172963561

Frequently Asked Questions

What is the IUPAC name of CID 172923980?
The IUPAC name of CID 172923980 (CID 172923980) is not available.
What is the SMILES notation for CID 172923980?
The canonical SMILES for CID 172923980 is Oc1c(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc(-c2cccc(C(F)(F)[IH-])c2)c1Cl.
What is the InChIKey of CID 172923980?
The InChIKey is MPJCHMXEFFHVKQ-KYMQWJLESA-N. The full InChI is InChI=1S/C22H18ClF3IN5O2/c23-18-16(13-2-1-3-15(10-13)22(25,26)27)5-4-14(19(18)33)11-29-31-21-28-12-17(24)20(30-21)32-6-8-34-9-7-32/h1-5,10-12,33H,6-9H2,(H,28,30,31)/q-1/b29-11-.
What are the key properties of CID 172923980?
CID 172923980 has a molecular weight of 604.78 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172923980 is sourced from PubChem (CID 172923980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).