N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C26H36FN7O4 — CID 155056033

IUPACN-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)NC(Cc1ccc(NC(=O)CNC(=O)c2ccnn2C(C)C)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H36FN7O4/c1-5-23(35)31-21(26(38)33-12-10-32(4)11-13-33)15-18-6-7-20(19(27)14-18)30-24(36)16-28-25(37)22-8-9-29-34(22)17(2)3/h6-9,14,17,21H,5,10-13,15-16H2,1-4H3,(H,28,37)(H,30,36)(H,31,35)
InChIKeyWUUTWKUGCYCNMH-UHFFFAOYSA-N
MW529.62 g/mol
LogP1.18
Rot. Bonds10

About N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 155056033) has the molecular formula C26H36FN7O4 and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID155056033
Molecular FormulaC26H36FN7O4
Molecular Weight529.62 g/mol
Exact Mass529.28
IUPAC NameN-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)NC(Cc1ccc(NC(=O)CNC(=O)c2ccnn2C(C)C)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H36FN7O4/c1-5-23(35)31-21(26(38)33-12-10-32(4)11-13-33)15-18-6-7-20(19(27)14-18)30-24(36)16-28-25(37)22-8-9-29-34(22)17(2)3/h6-9,14,17,21H,5,10-13,15-16H2,1-4H3,(H,28,37)(H,30,36)(H,31,35)
InChIKeyWUUTWKUGCYCNMH-UHFFFAOYSA-N
XLogP1.18
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 155056033) is N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is CCC(=O)NC(Cc1ccc(NC(=O)CNC(=O)c2ccnn2C(C)C)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is WUUTWKUGCYCNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN7O4/c1-5-23(35)31-21(26(38)33-12-10-32(4)11-13-33)15-18-6-7-20(19(27)14-18)30-24(36)16-28-25(37)22-8-9-29-34(22)17(2)3/h6-9,14,17,21H,5,10-13,15-16H2,1-4H3,(H,28,37)(H,30,36)(H,31,35).
What are the key properties of N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 1.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 155056033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).