N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide

C24H38FN7O2 — CID 137190601

IUPACN-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide
SMILESCCOCCCN(CC)/C(=C/c1nc(-c2[nH]ncc2NC(=O)N2CCCCC2)[nH]c1C)C(C)F
InChIInChI=1S/C24H38FN7O2/c1-5-31(13-10-14-34-6-2)21(17(3)25)15-19-18(4)27-23(28-19)22-20(16-26-30-22)29-24(33)32-11-8-7-9-12-32/h15-17H,5-14H2,1-4H3,(H,26,30)(H,27,28)(H,29,33)/b21-15+
InChIKeyJAHQZKVUAJEMBA-RCCKNPSSSA-N
MW475.61 g/mol
LogP4.57
Rot. Bonds11

About N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide

N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide (PubChem CID 137190601) has the molecular formula C24H38FN7O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide
PubChem CID137190601
Molecular FormulaC24H38FN7O2
Molecular Weight475.61 g/mol
Exact Mass475.31
IUPAC NameN-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide
SMILESCCOCCCN(CC)/C(=C/c1nc(-c2[nH]ncc2NC(=O)N2CCCCC2)[nH]c1C)C(C)F
InChIInChI=1S/C24H38FN7O2/c1-5-31(13-10-14-34-6-2)21(17(3)25)15-19-18(4)27-23(28-19)22-20(16-26-30-22)29-24(33)32-11-8-7-9-12-32/h15-17H,5-14H2,1-4H3,(H,26,30)(H,27,28)(H,29,33)/b21-15+
InChIKeyJAHQZKVUAJEMBA-RCCKNPSSSA-N
XLogP4.57
TPSA102.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide?
The IUPAC name of N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide (CID 137190601) is N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide is CCOCCCN(CC)/C(=C/c1nc(-c2[nH]ncc2NC(=O)N2CCCCC2)[nH]c1C)C(C)F.
What is the InChIKey of N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide?
The InChIKey is JAHQZKVUAJEMBA-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H38FN7O2/c1-5-31(13-10-14-34-6-2)21(17(3)25)15-19-18(4)27-23(28-19)22-20(16-26-30-22)29-24(33)32-11-8-7-9-12-32/h15-17H,5-14H2,1-4H3,(H,26,30)(H,27,28)(H,29,33)/b21-15+.
What are the key properties of N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide?
N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(E)-2-[3-ethoxypropyl(ethyl)amino]-3-fluorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 137190601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).