CID 68799464

C27H30F4N4NaO5 — CID 68799464

IUPAC—
SMILESCC(C)c1c(C(=O)NCc2ccc(C(F)(F)F)cn2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.[Na]
InChIInChI=1S/C27H30F4N4O5.Na/c1-15(2)24-22(10-9-20(36)11-21(37)12-23(38)39)35(19-7-4-17(28)5-8-19)34-25(24)26(40)33-14-18-6-3-16(13-32-18)27(29,30)31;/h3-8,13,15,20-21,36-37H,9-12,14H2,1-2H3,(H,33,40)(H,38,39);/t20-,21-;/m1./s1
InChIKeyWYAFKUVJZXSKSS-MUCZFFFMSA-N
MW589.54 g/mol
LogP3.62
Rot. Bonds12

About CID 68799464

CID 68799464 (PubChem CID 68799464) has the molecular formula C27H30F4N4NaO5 and a molecular weight of 589.54 g/mol.

Molecular Properties

Compound NameCID 68799464
PubChem CID68799464
Molecular FormulaC27H30F4N4NaO5
Molecular Weight589.54 g/mol
Exact Mass589.21
IUPAC Name—
SMILESCC(C)c1c(C(=O)NCc2ccc(C(F)(F)F)cn2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.[Na]
InChIInChI=1S/C27H30F4N4O5.Na/c1-15(2)24-22(10-9-20(36)11-21(37)12-23(38)39)35(19-7-4-17(28)5-8-19)34-25(24)26(40)33-14-18-6-3-16(13-32-18)27(29,30)31;/h3-8,13,15,20-21,36-37H,9-12,14H2,1-2H3,(H,33,40)(H,38,39);/t20-,21-;/m1./s1
InChIKeyWYAFKUVJZXSKSS-MUCZFFFMSA-N
XLogP3.62
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.54
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173122093
(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[(4-propan-2-ylphenyl)methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11519503
sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112436
(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 140538867
(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11584705
sodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-propan-2-yl-5-[[6-(trifluoromethyl)piperidin-3-yl]methylcarbamoyl]pyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112209
7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 142777635
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68796987
7-[5-[(2,6-difluorophenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 68797035
(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832075
(3R,5R)-7-[2-(4-fluorophenyl)-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11627067
(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(3-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11656776

Frequently Asked Questions

What is the IUPAC name of CID 68799464?
The IUPAC name of CID 68799464 (CID 68799464) is not available.
What is the SMILES notation for CID 68799464?
The canonical SMILES for CID 68799464 is CC(C)c1c(C(=O)NCc2ccc(C(F)(F)F)cn2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.[Na].
What is the InChIKey of CID 68799464?
The InChIKey is WYAFKUVJZXSKSS-MUCZFFFMSA-N. The full InChI is InChI=1S/C27H30F4N4O5.Na/c1-15(2)24-22(10-9-20(36)11-21(37)12-23(38)39)35(19-7-4-17(28)5-8-19)34-25(24)26(40)33-14-18-6-3-16(13-32-18)27(29,30)31;/h3-8,13,15,20-21,36-37H,9-12,14H2,1-2H3,(H,33,40)(H,38,39);/t20-,21-;/m1./s1.
What are the key properties of CID 68799464?
CID 68799464 has a molecular weight of 589.54 g/mol, XLogP of 3.62, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68799464 is sourced from PubChem (CID 68799464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).