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

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

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Related Compounds

CID 58124325
CID 58124325
CID 102144602
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CID 58124399
CID 58124399
CID 716930
CID 716930
CID 24864082
CID 24864082
CID 91936927
CID 91936927
CID 11268094
CID 11268094
CID 24971322
CID 24971322
CID 135319024
CID 135319024
CID 153616520
CID 153616520
CID 11397742
CID 11397742
CID 21252893
CID 21252893

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).