N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

C22H26N6O3 — CID 143500404

IUPACN-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
SMILESC=C/C(=C\c1nc(-c2[nH]ncc2NC(=O)c2ccc(CN3CCCC3)o2)[nH]c1C)OC
InChIInChI=1S/C22H26N6O3/c1-4-15(30-3)11-17-14(2)24-21(25-17)20-18(12-23-27-20)26-22(29)19-8-7-16(31-19)13-28-9-5-6-10-28/h4,7-8,11-12H,1,5-6,9-10,13H2,2-3H3,(H,23,27)(H,24,25)(H,26,29)/b15-11+
InChIKeyBDGUXLFUVKSPLP-RVDMUPIBSA-N
MW422.49 g/mol
LogP3.72
Rot. Bonds8

About N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (PubChem CID 143500404) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
PubChem CID143500404
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC NameN-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
SMILESC=C/C(=C\c1nc(-c2[nH]ncc2NC(=O)c2ccc(CN3CCCC3)o2)[nH]c1C)OC
InChIInChI=1S/C22H26N6O3/c1-4-15(30-3)11-17-14(2)24-21(25-17)20-18(12-23-27-20)26-22(29)19-8-7-16(31-19)13-28-9-5-6-10-28/h4,7-8,11-12H,1,5-6,9-10,13H2,2-3H3,(H,23,27)(H,24,25)(H,26,29)/b15-11+
InChIKeyBDGUXLFUVKSPLP-RVDMUPIBSA-N
XLogP3.72
TPSA112.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-ethyl-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19414239
5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide
CID 89238108
N-(3-chloro-2-methylphenyl)-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19415881
N-(2-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19415957
N-(2-bromophenyl)-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 35332804
N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89235912
methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3302581
2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide
CID 136501304
N-[2-(ethylamino)-4-methylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 136559576
N-[2-(difluoromethoxy)-4-methylphenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416022
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
N-ethyl-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416150

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (CID 143500404) is N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is C=C/C(=C\c1nc(-c2[nH]ncc2NC(=O)c2ccc(CN3CCCC3)o2)[nH]c1C)OC.
What is the InChIKey of N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The InChIKey is BDGUXLFUVKSPLP-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-4-15(30-3)11-17-14(2)24-21(25-17)20-18(12-23-27-20)26-22(29)19-8-7-16(31-19)13-28-9-5-6-10-28/h4,7-8,11-12H,1,5-6,9-10,13H2,2-3H3,(H,23,27)(H,24,25)(H,26,29)/b15-11+.
What are the key properties of N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(1E)-2-methoxybuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 143500404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).