4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol

C31H27F4N5O3 — CID 68625198

IUPAC4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol
SMILESCOc1ncccc1Nc1cc2nc3cc(F)ccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\C1CCC(O)CC1
InChIInChI=1S/C31H27F4N5O3/c1-42-30-23(3-2-14-36-30)38-24-16-27-29(17-25(24)37-19-5-9-21(41)10-6-19)40(28-13-4-18(32)15-26(28)39-27)20-7-11-22(12-8-20)43-31(33,34)35/h2-4,7-8,11-17,19,21,38,41H,5-6,9-10H2,1H3/b37-25+
InChIKeyYYFCTNYKHBPGQL-AUGOTPMTSA-N
MW593.58 g/mol
LogP6.52
Rot. Bonds6

About 4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol

4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol (PubChem CID 68625198) has the molecular formula C31H27F4N5O3 and a molecular weight of 593.58 g/mol. Its IUPAC name is 4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol
PubChem CID68625198
Molecular FormulaC31H27F4N5O3
Molecular Weight593.58 g/mol
Exact Mass593.21
IUPAC Name4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol
SMILESCOc1ncccc1Nc1cc2nc3cc(F)ccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\C1CCC(O)CC1
InChIInChI=1S/C31H27F4N5O3/c1-42-30-23(3-2-14-36-30)38-24-16-27-29(17-25(24)37-19-5-9-21(41)10-6-19)40(28-13-4-18(32)15-26(28)39-27)20-7-11-22(12-8-20)43-31(33,34)35/h2-4,7-8,11-17,19,21,38,41H,5-6,9-10H2,1H3/b37-25+
InChIKeyYYFCTNYKHBPGQL-AUGOTPMTSA-N
XLogP6.52
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropylimino-N-(2-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
CID 66806320
3-cyclohexylimino-N-(2-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
CID 66806291
5-(3,4-dichlorophenyl)-8-fluoro-N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)phenazin-2-amine
CID 66806358
3-cyclohexylimino-5-(4-fluorophenyl)-N-(2-methoxy-3-pyridinyl)phenazin-2-amine
CID 68624482
3-cyclopropylimino-5-(3,4-dichlorophenyl)-7-fluoro-N-(2-methoxy-3-pyridinyl)phenazin-2-amine
CID 66806287
3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
CID 66805582
N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
CID 168874248
3-cyclohexylimino-N-(2-methoxy-3-pyridinyl)-5-[2-(trifluoromethoxy)phenyl]phenazin-2-amine
CID 66806325
5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine
CID 66806302
N-(2-methoxy-3-pyridinyl)-3-(oxan-4-ylimino)-5-phenylphenazin-2-amine
CID 68632725
5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine
CID 66805644
N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
CID 168874239

Frequently Asked Questions

What is the IUPAC name of 4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol (CID 68625198) is 4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol is COc1ncccc1Nc1cc2nc3cc(F)ccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\C1CCC(O)CC1.
What is the InChIKey of 4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol?
The InChIKey is YYFCTNYKHBPGQL-AUGOTPMTSA-N. The full InChI is InChI=1S/C31H27F4N5O3/c1-42-30-23(3-2-14-36-30)38-24-16-27-29(17-25(24)37-19-5-9-21(41)10-6-19)40(28-13-4-18(32)15-26(28)39-27)20-7-11-22(12-8-20)43-31(33,34)35/h2-4,7-8,11-17,19,21,38,41H,5-6,9-10H2,1H3/b37-25+.
What are the key properties of 4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol?
4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol has a molecular weight of 593.58 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-fluoro-3-[(2-methoxy-3-pyridinyl)amino]-10-[4-(trifluoromethoxy)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol is sourced from PubChem (CID 68625198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).