N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide

C29H34FN5O4 — CID 167545641

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cc(N2CCC(C)(F)CC2)ccc1C(=O)Nc1cc(CCc2cc(OC)cc(OC)c2)[nH]n1
InChIInChI=1S/C29H34FN5O4/c1-5-27(36)31-25-17-21(35-12-10-29(2,30)11-13-35)8-9-24(25)28(37)32-26-16-20(33-34-26)7-6-19-14-22(38-3)18-23(15-19)39-4/h5,8-9,14-18H,1,6-7,10-13H2,2-4H3,(H,31,36)(H2,32,33,34,37)
InChIKeyASIJATGVUNHABE-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.92
Rot. Bonds10

About N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide (PubChem CID 167545641) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide
PubChem CID167545641
Molecular FormulaC29H34FN5O4
Molecular Weight535.62 g/mol
Exact Mass535.26
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cc(N2CCC(C)(F)CC2)ccc1C(=O)Nc1cc(CCc2cc(OC)cc(OC)c2)[nH]n1
InChIInChI=1S/C29H34FN5O4/c1-5-27(36)31-25-17-21(35-12-10-29(2,30)11-13-35)8-9-24(25)28(37)32-26-16-20(33-34-26)7-6-19-14-22(38-3)18-23(15-19)39-4/h5,8-9,14-18H,1,6-7,10-13H2,2-4H3,(H,31,36)(H2,32,33,34,37)
InChIKeyASIJATGVUNHABE-UHFFFAOYSA-N
XLogP4.92
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide (CID 167545641) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cc(N2CCC(C)(F)CC2)ccc1C(=O)Nc1cc(CCc2cc(OC)cc(OC)c2)[nH]n1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide?
The InChIKey is ASIJATGVUNHABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-5-27(36)31-25-17-21(35-12-10-29(2,30)11-13-35)8-9-24(25)28(37)32-26-16-20(33-34-26)7-6-19-14-22(38-3)18-23(15-19)39-4/h5,8-9,14-18H,1,6-7,10-13H2,2-4H3,(H,31,36)(H2,32,33,34,37).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide has a molecular weight of 535.62 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 167545641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).