N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide

C29H32FN7O6 — CID 137064078

IUPACN-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCN(C)C(=O)CCN3C=C(F)C(=O)NC3O)c2)c(O)cc1O
InChIInChI=1S/C29H32FN7O6/c1-16(2)19-13-20(24(39)14-23(19)38)26-32-33-29(43)37(26)18-4-5-22-17(12-18)6-8-35(22)11-10-34(3)25(40)7-9-36-15-21(30)27(41)31-28(36)42/h4-6,8,12-16,28,38-39,42H,7,9-11H2,1-3H3,(H,31,41)(H,33,43)
InChIKeyWUPARLPYHRWUEO-UHFFFAOYSA-N
MW593.62 g/mol
LogP2.08
Rot. Bonds9

About N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide

N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide (PubChem CID 137064078) has the molecular formula C29H32FN7O6 and a molecular weight of 593.62 g/mol. Its IUPAC name is N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide
PubChem CID137064078
Molecular FormulaC29H32FN7O6
Molecular Weight593.62 g/mol
Exact Mass593.24
IUPAC NameN-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCN(C)C(=O)CCN3C=C(F)C(=O)NC3O)c2)c(O)cc1O
InChIInChI=1S/C29H32FN7O6/c1-16(2)19-13-20(24(39)14-23(19)38)26-32-33-29(43)37(26)18-4-5-22-17(12-18)6-8-35(22)11-10-34(3)25(40)7-9-36-15-21(30)27(41)31-28(36)42/h4-6,8,12-16,28,38-39,42H,7,9-11H2,1-3H3,(H,31,41)(H,33,43)
InChIKeyWUPARLPYHRWUEO-UHFFFAOYSA-N
XLogP2.08
TPSA168.95 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide?
The IUPAC name of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide (CID 137064078) is N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide.
What is the SMILES notation for N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide?
The canonical SMILES for N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCN(C)C(=O)CCN3C=C(F)C(=O)NC3O)c2)c(O)cc1O.
What is the InChIKey of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide?
The InChIKey is WUPARLPYHRWUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O6/c1-16(2)19-13-20(24(39)14-23(19)38)26-32-33-29(43)37(26)18-4-5-22-17(12-18)6-8-35(22)11-10-34(3)25(40)7-9-36-15-21(30)27(41)31-28(36)42/h4-6,8,12-16,28,38-39,42H,7,9-11H2,1-3H3,(H,31,41)(H,33,43).
What are the key properties of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide?
N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide has a molecular weight of 593.62 g/mol, XLogP of 2.08, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-N-methylpropanamide is sourced from PubChem (CID 137064078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).