fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate

C22H26FN5O3S2 — CID 143719876

IUPACfluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate
SMILESCC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc3cn[nH]c3c2)s1)C(=O)OF
InChIInChI=1S/C22H26FN5O3S2/c1-22(2,19(29)31-23)13-32-18-11-24-20(33-18)26-21(30)28(12-14-5-3-4-6-14)16-8-7-15-10-25-27-17(15)9-16/h7-11,14H,3-6,12-13H2,1-2H3,(H,25,27)(H,24,26,30)
InChIKeySUIQYHYVSKIUJF-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.79
Rot. Bonds8

About fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate

fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate (PubChem CID 143719876) has the molecular formula C22H26FN5O3S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namefluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate
PubChem CID143719876
Molecular FormulaC22H26FN5O3S2
Molecular Weight491.61 g/mol
Exact Mass491.15
IUPAC Namefluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate
SMILESCC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc3cn[nH]c3c2)s1)C(=O)OF
InChIInChI=1S/C22H26FN5O3S2/c1-22(2,19(29)31-23)13-32-18-11-24-20(33-18)26-21(30)28(12-14-5-3-4-6-14)16-8-7-15-10-25-27-17(15)9-16/h7-11,14H,3-6,12-13H2,1-2H3,(H,25,27)(H,24,26,30)
InChIKeySUIQYHYVSKIUJF-UHFFFAOYSA-N
XLogP5.79
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate?
The IUPAC name of fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate (CID 143719876) is fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate.
What is the SMILES notation for fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate?
The canonical SMILES for fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate is CC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc3cn[nH]c3c2)s1)C(=O)OF.
What is the InChIKey of fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate?
The InChIKey is SUIQYHYVSKIUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S2/c1-22(2,19(29)31-23)13-32-18-11-24-20(33-18)26-21(30)28(12-14-5-3-4-6-14)16-8-7-15-10-25-27-17(15)9-16/h7-11,14H,3-6,12-13H2,1-2H3,(H,25,27)(H,24,26,30).
What are the key properties of fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate?
fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate has a molecular weight of 491.61 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-[[2-[[cyclopentylmethyl(1H-indazol-6-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 143719876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).