N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide

C26H28FN5O4 — CID 653454

IUPACN'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2cccnc2)C(C(=O)NC2CCCC2)c2ccccc2F)no1
InChIInChI=1S/C26H28FN5O4/c1-17-15-22(31-36-17)30-23(33)12-13-24(34)32(19-9-6-14-28-16-19)25(20-10-4-5-11-21(20)27)26(35)29-18-7-2-3-8-18/h4-6,9-11,14-16,18,25H,2-3,7-8,12-13H2,1H3,(H,29,35)(H,30,31,33)
InChIKeyQHHXXBNPNOTAJD-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.07
Rot. Bonds9

About N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide

N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide (PubChem CID 653454) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide
PubChem CID653454
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC NameN'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2cccnc2)C(C(=O)NC2CCCC2)c2ccccc2F)no1
InChIInChI=1S/C26H28FN5O4/c1-17-15-22(31-36-17)30-23(33)12-13-24(34)32(19-9-6-14-28-16-19)25(20-10-4-5-11-21(20)27)26(35)29-18-7-2-3-8-18/h4-6,9-11,14-16,18,25H,2-3,7-8,12-13H2,1H3,(H,29,35)(H,30,31,33)
InChIKeyQHHXXBNPNOTAJD-UHFFFAOYSA-N
XLogP4.07
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide (CID 653454) is N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide is Cc1cc(NC(=O)CCC(=O)N(c2cccnc2)C(C(=O)NC2CCCC2)c2ccccc2F)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide?
The InChIKey is QHHXXBNPNOTAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-17-15-22(31-36-17)30-23(33)12-13-24(34)32(19-9-6-14-28-16-19)25(20-10-4-5-11-21(20)27)26(35)29-18-7-2-3-8-18/h4-6,9-11,14-16,18,25H,2-3,7-8,12-13H2,1H3,(H,29,35)(H,30,31,33).
What are the key properties of N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide?
N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide has a molecular weight of 493.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-pyridin-3-ylbutanediamide is sourced from PubChem (CID 653454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).