ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol

C31H40F2N6O4 — CID 157041293

IUPACethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol
SMILESCC.CC1CC(n2cc(-c3cccc(F)c3)nn2)C(O)C(CO)O1.O=CNC1CCCC(n2ncc3c(F)cccc32)C1
InChIInChI=1S/C15H18FN3O3.C14H16FN3O.C2H6/c1-9-5-13(15(21)14(8-20)22-9)19-7-12(17-18-19)10-3-2-4-11(16)6-10;15-13-5-2-6-14-12(13)8-17-18(14)11-4-1-3-10(7-11)16-9-19;1-2/h2-4,6-7,9,13-15,20-21H,5,8H2,1H3;2,5-6,8-11H,1,3-4,7H2,(H,16,19);1-2H3
InChIKeyPQJSUQJHKDPTBN-UHFFFAOYSA-N
MW598.70 g/mol
LogP4.59
Rot. Bonds6

About ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol

ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol (PubChem CID 157041293) has the molecular formula C31H40F2N6O4 and a molecular weight of 598.70 g/mol. Its IUPAC name is ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol.

Molecular Properties

Compound Nameethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol
PubChem CID157041293
Molecular FormulaC31H40F2N6O4
Molecular Weight598.70 g/mol
Exact Mass598.31
IUPAC Nameethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol
SMILESCC.CC1CC(n2cc(-c3cccc(F)c3)nn2)C(O)C(CO)O1.O=CNC1CCCC(n2ncc3c(F)cccc32)C1
InChIInChI=1S/C15H18FN3O3.C14H16FN3O.C2H6/c1-9-5-13(15(21)14(8-20)22-9)19-7-12(17-18-19)10-3-2-4-11(16)6-10;15-13-5-2-6-14-12(13)8-17-18(14)11-4-1-3-10(7-11)16-9-19;1-2/h2-4,6-7,9,13-15,20-21H,5,8H2,1H3;2,5-6,8-11H,1,3-4,7H2,(H,16,19);1-2H3
InChIKeyPQJSUQJHKDPTBN-UHFFFAOYSA-N
XLogP4.59
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol?
The IUPAC name of ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol (CID 157041293) is ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol.
What is the SMILES notation for ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol?
The canonical SMILES for ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol is CC.CC1CC(n2cc(-c3cccc(F)c3)nn2)C(O)C(CO)O1.O=CNC1CCCC(n2ncc3c(F)cccc32)C1.
What is the InChIKey of ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol?
The InChIKey is PQJSUQJHKDPTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3.C14H16FN3O.C2H6/c1-9-5-13(15(21)14(8-20)22-9)19-7-12(17-18-19)10-3-2-4-11(16)6-10;15-13-5-2-6-14-12(13)8-17-18(14)11-4-1-3-10(7-11)16-9-19;1-2/h2-4,6-7,9,13-15,20-21H,5,8H2,1H3;2,5-6,8-11H,1,3-4,7H2,(H,16,19);1-2H3.
What are the key properties of ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol?
ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol has a molecular weight of 598.70 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-(4-fluoroindazol-1-yl)cyclohexyl]formamide;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol is sourced from PubChem (CID 157041293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).