7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol

C32H33F5N4O4 — CID 158001517

IUPAC7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol
SMILESO=C(O)c1cc(F)cc2cnc(NC3CCC(O)CC3)cc12.OC1CCC(Nc2cc3c(C(F)(F)F)cc(F)cc3cn2)CC1
InChIInChI=1S/C16H16F4N2O.C16H17FN2O3/c17-10-5-9-8-21-15(22-11-1-3-12(23)4-2-11)7-13(9)14(6-10)16(18,19)20;17-10-5-9-8-18-15(7-13(9)14(6-10)16(21)22)19-11-1-3-12(20)4-2-11/h5-8,11-12,23H,1-4H2,(H,21,22);5-8,11-12,20H,1-4H2,(H,18,19)(H,21,22)
InChIKeyFDUGQVPDFSJCOZ-UHFFFAOYSA-N
MW632.63 g/mol
LogP6.90
Rot. Bonds5

About 7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol

7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol (PubChem CID 158001517) has the molecular formula C32H33F5N4O4 and a molecular weight of 632.63 g/mol. Its IUPAC name is 7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol
PubChem CID158001517
Molecular FormulaC32H33F5N4O4
Molecular Weight632.63 g/mol
Exact Mass632.24
IUPAC Name7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol
SMILESO=C(O)c1cc(F)cc2cnc(NC3CCC(O)CC3)cc12.OC1CCC(Nc2cc3c(C(F)(F)F)cc(F)cc3cn2)CC1
InChIInChI=1S/C16H16F4N2O.C16H17FN2O3/c17-10-5-9-8-21-15(22-11-1-3-12(23)4-2-11)7-13(9)14(6-10)16(18,19)20;17-10-5-9-8-18-15(7-13(9)14(6-10)16(21)22)19-11-1-3-12(20)4-2-11/h5-8,11-12,23H,1-4H2,(H,21,22);5-8,11-12,20H,1-4H2,(H,18,19)(H,21,22)
InChIKeyFDUGQVPDFSJCOZ-UHFFFAOYSA-N
XLogP6.90
TPSA127.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol?
The IUPAC name of 7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol (CID 158001517) is 7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol is O=C(O)c1cc(F)cc2cnc(NC3CCC(O)CC3)cc12.OC1CCC(Nc2cc3c(C(F)(F)F)cc(F)cc3cn2)CC1.
What is the InChIKey of 7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol?
The InChIKey is FDUGQVPDFSJCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2O.C16H17FN2O3/c17-10-5-9-8-21-15(22-11-1-3-12(23)4-2-11)7-13(9)14(6-10)16(18,19)20;17-10-5-9-8-18-15(7-13(9)14(6-10)16(21)22)19-11-1-3-12(20)4-2-11/h5-8,11-12,23H,1-4H2,(H,21,22);5-8,11-12,20H,1-4H2,(H,18,19)(H,21,22).
What are the key properties of 7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol?
7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol has a molecular weight of 632.63 g/mol, XLogP of 6.90, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[(4-hydroxycyclohexyl)amino]isoquinoline-5-carboxylic acid;4-[[7-fluoro-5-(trifluoromethyl)isoquinolin-3-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 158001517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).