3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C74H73N15O8 — CID 159078799

IUPAC3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3cc(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n3)C2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Nc4nc5ccccc5[nH]4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C25H25N7O2.C25H24N4O3.C24H24N4O3/c1-2-22(33)31-13-5-6-18(14-31)32-15-19(24(26)34)23(30-32)16-9-11-17(12-10-16)27-25-28-20-7-3-4-8-21(20)29-25;1-2-22(30)28-15-25(16-28)12-18(13-25)29-14-21(24(26)31)23(27-29)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19;1-2-22(29)27-14-6-7-18(15-27)28-16-21(24(25)30)23(26-28)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-4,7-12,15,18H,1,5-6,13-14H2,(H2,26,34)(H2,27,28,29);2-11,14,18H,1,12-13,15-16H2,(H2,26,31);2-5,8-13,16,18H,1,6-7,14-15H2,(H2,25,30)/t18-;;18-/m1.1/s1
InChIKeyKAPBMTNISPIYJV-VWDUEGQBSA-N
MW1300.49 g/mol
LogP11.20
Rot. Bonds18

About 3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 159078799) has the molecular formula C74H73N15O8 and a molecular weight of 1300.49 g/mol. Its IUPAC name is 3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID159078799
Molecular FormulaC74H73N15O8
Molecular Weight1300.49 g/mol
Exact Mass1299.58
IUPAC Name3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3cc(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n3)C2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Nc4nc5ccccc5[nH]4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C25H25N7O2.C25H24N4O3.C24H24N4O3/c1-2-22(33)31-13-5-6-18(14-31)32-15-19(24(26)34)23(30-32)16-9-11-17(12-10-16)27-25-28-20-7-3-4-8-21(20)29-25;1-2-22(30)28-15-25(16-28)12-18(13-25)29-14-21(24(26)31)23(27-29)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19;1-2-22(29)27-14-6-7-18(15-27)28-16-21(24(25)30)23(26-28)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-4,7-12,15,18H,1,5-6,13-14H2,(H2,26,34)(H2,27,28,29);2-11,14,18H,1,12-13,15-16H2,(H2,26,31);2-5,8-13,16,18H,1,6-7,14-15H2,(H2,25,30)/t18-;;18-/m1.1/s1
InChIKeyKAPBMTNISPIYJV-VWDUEGQBSA-N
XLogP11.20
TPSA302.83 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.49
LogP ≤ 511.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[5-[2-[4-[[3-[1-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]anilino]propyl]triazol-4-yl]phenyl]carbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138618305
4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide
CID 138648910
4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide
CID 138649305
N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138649809
N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138650080
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157597606
2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
CID 158389910
3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 158543340
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 158546857
1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide
CID 158669336
1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide
CID 158979854
N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 158993280

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 159078799) is 3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC2(CC(n3cc(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n3)C2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Nc4nc5ccccc5[nH]4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is KAPBMTNISPIYJV-VWDUEGQBSA-N. The full InChI is InChI=1S/C25H25N7O2.C25H24N4O3.C24H24N4O3/c1-2-22(33)31-13-5-6-18(14-31)32-15-19(24(26)34)23(30-32)16-9-11-17(12-10-16)27-25-28-20-7-3-4-8-21(20)29-25;1-2-22(30)28-15-25(16-28)12-18(13-25)29-14-21(24(26)31)23(27-29)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19;1-2-22(29)27-14-6-7-18(15-27)28-16-21(24(25)30)23(26-28)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-4,7-12,15,18H,1,5-6,13-14H2,(H2,26,34)(H2,27,28,29);2-11,14,18H,1,12-13,15-16H2,(H2,26,31);2-5,8-13,16,18H,1,6-7,14-15H2,(H2,25,30)/t18-;;18-/m1.1/s1.
What are the key properties of 3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 1300.49 g/mol, XLogP of 11.20, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-benzimidazol-2-ylamino)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 159078799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).