2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide

C30H44FN5O4 — CID 155056131

IUPAC2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide
SMILESCCC(C)CCCC(NC(=O)c1ccnn1CC)C(=O)Nc1ccc(C(C)CC(=O)N2CCC(O)CC2)cc1F
InChIInChI=1S/C30H44FN5O4/c1-5-20(3)8-7-9-26(34-30(40)27-12-15-32-36(27)6-2)29(39)33-25-11-10-22(19-24(25)31)21(4)18-28(38)35-16-13-23(37)14-17-35/h10-12,15,19-21,23,26,37H,5-9,13-14,16-18H2,1-4H3,(H,33,39)(H,34,40)
InChIKeyRNPATPWVCNDAPJ-UHFFFAOYSA-N
MW557.71 g/mol
LogP4.47
Rot. Bonds13

About 2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide

2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide (PubChem CID 155056131) has the molecular formula C30H44FN5O4 and a molecular weight of 557.71 g/mol. Its IUPAC name is 2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide
PubChem CID155056131
Molecular FormulaC30H44FN5O4
Molecular Weight557.71 g/mol
Exact Mass557.34
IUPAC Name2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide
SMILESCCC(C)CCCC(NC(=O)c1ccnn1CC)C(=O)Nc1ccc(C(C)CC(=O)N2CCC(O)CC2)cc1F
InChIInChI=1S/C30H44FN5O4/c1-5-20(3)8-7-9-26(34-30(40)27-12-15-32-36(27)6-2)29(39)33-25-11-10-22(19-24(25)31)21(4)18-28(38)35-16-13-23(37)14-17-35/h10-12,15,19-21,23,26,37H,5-9,13-14,16-18H2,1-4H3,(H,33,39)(H,34,40)
InChIKeyRNPATPWVCNDAPJ-UHFFFAOYSA-N
XLogP4.47
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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US20230286943, Example 6
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N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide (CID 155056131) is 2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide is CCC(C)CCCC(NC(=O)c1ccnn1CC)C(=O)Nc1ccc(C(C)CC(=O)N2CCC(O)CC2)cc1F.
What is the InChIKey of 2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide?
The InChIKey is RNPATPWVCNDAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN5O4/c1-5-20(3)8-7-9-26(34-30(40)27-12-15-32-36(27)6-2)29(39)33-25-11-10-22(19-24(25)31)21(4)18-28(38)35-16-13-23(37)14-17-35/h10-12,15,19-21,23,26,37H,5-9,13-14,16-18H2,1-4H3,(H,33,39)(H,34,40).
What are the key properties of 2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide?
2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide has a molecular weight of 557.71 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[1-[2-fluoro-4-[4-(4-hydroxypiperidin-1-yl)-4-oxobutan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 155056131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).