[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid

C38H49FN6O5 — CID 68549813

IUPAC[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESCC1COCCN1Cc1cc(CN2C[C@@H](C)N[C@@H](C)C2)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)O)CC2)c1
InChIInChI=1S/C38H49FN6O5/c1-24-19-44(20-25(2)41-24)21-27-7-12-34(29(15-27)22-45-13-14-49-23-26(45)3)28-5-4-6-33(16-28)50-37-35(17-30(39)18-40-37)36(46)42-31-8-10-32(11-9-31)43-38(47)48/h4-7,12,15-18,24-26,31-32,41,43H,8-11,13-14,19-23H2,1-3H3,(H,42,46)(H,47,48)/t24-,25+,26?,31?,32?
InChIKeyQTLPUIVPVCDNAF-ZADRKWISSA-N
MW688.85 g/mol
LogP5.39
Rot. Bonds10

About [4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid

[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (PubChem CID 68549813) has the molecular formula C38H49FN6O5 and a molecular weight of 688.85 g/mol. Its IUPAC name is [4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
PubChem CID68549813
Molecular FormulaC38H49FN6O5
Molecular Weight688.85 g/mol
Exact Mass688.37
IUPAC Name[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESCC1COCCN1Cc1cc(CN2C[C@@H](C)N[C@@H](C)C2)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)O)CC2)c1
InChIInChI=1S/C38H49FN6O5/c1-24-19-44(20-25(2)41-24)21-27-7-12-34(29(15-27)22-45-13-14-49-23-26(45)3)28-5-4-6-33(16-28)50-37-35(17-30(39)18-40-37)36(46)42-31-8-10-32(11-9-31)43-38(47)48/h4-7,12,15-18,24-26,31-32,41,43H,8-11,13-14,19-23H2,1-3H3,(H,42,46)(H,47,48)/t24-,25+,26?,31?,32?
InChIKeyQTLPUIVPVCDNAF-ZADRKWISSA-N
XLogP5.39
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (CID 68549813) is [4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is CC1COCCN1Cc1cc(CN2C[C@@H](C)N[C@@H](C)C2)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)O)CC2)c1.
What is the InChIKey of [4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The InChIKey is QTLPUIVPVCDNAF-ZADRKWISSA-N. The full InChI is InChI=1S/C38H49FN6O5/c1-24-19-44(20-25(2)41-24)21-27-7-12-34(29(15-27)22-45-13-14-49-23-26(45)3)28-5-4-6-33(16-28)50-37-35(17-30(39)18-40-37)36(46)42-31-8-10-32(11-9-31)43-38(47)48/h4-7,12,15-18,24-26,31-32,41,43H,8-11,13-14,19-23H2,1-3H3,(H,42,46)(H,47,48)/t24-,25+,26?,31?,32?.
What are the key properties of [4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid has a molecular weight of 688.85 g/mol, XLogP of 5.39, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 68549813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).