acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one

C39H48N8O6 — CID 157077417

IUPACacetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(CC(=O)Cc3ccccn3)nn2)C1.O=C(Cc1ccccn1)Cc1ccc([C@@H]2CCNC2)nn1
InChIInChI=1S/C21H26N4O3.C16H18N4O.C2H4O2/c1-21(2,3)28-20(27)25-11-9-15(14-25)19-8-7-17(23-24-19)13-18(26)12-16-6-4-5-10-22-16;21-15(9-13-3-1-2-7-18-13)10-14-4-5-16(20-19-14)12-6-8-17-11-12;1-2(3)4/h4-8,10,15H,9,11-14H2,1-3H3;1-5,7,12,17H,6,8-11H2;1H3,(H,3,4)/t15-;12-;/m11./s1
InChIKeyIFFMJXRHBMOYOB-BXQSFLCVSA-N
MW724.86 g/mol
LogP4.34
Rot. Bonds10

About acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one

acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one (PubChem CID 157077417) has the molecular formula C39H48N8O6 and a molecular weight of 724.86 g/mol. Its IUPAC name is acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one.

Molecular Properties

Compound Nameacetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one
PubChem CID157077417
Molecular FormulaC39H48N8O6
Molecular Weight724.86 g/mol
Exact Mass724.37
IUPAC Nameacetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(CC(=O)Cc3ccccn3)nn2)C1.O=C(Cc1ccccn1)Cc1ccc([C@@H]2CCNC2)nn1
InChIInChI=1S/C21H26N4O3.C16H18N4O.C2H4O2/c1-21(2,3)28-20(27)25-11-9-15(14-25)19-8-7-17(23-24-19)13-18(26)12-16-6-4-5-10-22-16;21-15(9-13-3-1-2-7-18-13)10-14-4-5-16(20-19-14)12-6-8-17-11-12;1-2(3)4/h4-8,10,15H,9,11-14H2,1-3H3;1-5,7,12,17H,6,8-11H2;1H3,(H,3,4)/t15-;12-;/m11./s1
InChIKeyIFFMJXRHBMOYOB-BXQSFLCVSA-N
XLogP4.34
TPSA190.35 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one with MolForge

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Related Compounds

tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride
CID 157130931
tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate
CID 126637375
tert-butyl N-[2-[bis[2-[4-(2-pyridin-2-yl-4-pyridinyl)butanoylamino]ethyl]amino]ethyl]carbamate
CID 156331599
tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate
CID 157204922
(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 157307884
Tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate
CID 157391807
2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one
CID 157458278
1-[5-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
CID 157771371
Tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone
CID 158032185
(3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate
CID 158655578
(3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate
CID 159654730
Tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium
CID 159910633

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one?
The IUPAC name of acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one (CID 157077417) is acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one.
What is the SMILES notation for acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one?
The canonical SMILES for acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one is CC(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(CC(=O)Cc3ccccn3)nn2)C1.O=C(Cc1ccccn1)Cc1ccc([C@@H]2CCNC2)nn1.
What is the InChIKey of acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one?
The InChIKey is IFFMJXRHBMOYOB-BXQSFLCVSA-N. The full InChI is InChI=1S/C21H26N4O3.C16H18N4O.C2H4O2/c1-21(2,3)28-20(27)25-11-9-15(14-25)19-8-7-17(23-24-19)13-18(26)12-16-6-4-5-10-22-16;21-15(9-13-3-1-2-7-18-13)10-14-4-5-16(20-19-14)12-6-8-17-11-12;1-2(3)4/h4-8,10,15H,9,11-14H2,1-3H3;1-5,7,12,17H,6,8-11H2;1H3,(H,3,4)/t15-;12-;/m11./s1.
What are the key properties of acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one?
acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one has a molecular weight of 724.86 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one is sourced from PubChem (CID 157077417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).