tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate

C40H55N7O10 — CID 171784470

IUPACtert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate
SMILESCc1cc2c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c3c(C)nn(C(=O)OC(C)(C)C)c(=O)c3C)c2nc1OCC1(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C40H55N7O10/c1-22-19-25-26(20-41)30(46(33(50)55-37(7,8)9)34(51)56-38(10,11)12)45(27-23(2)31(48)47(43-24(27)3)35(52)57-39(13,14)15)28(25)42-29(22)53-21-40(17-18-40)44(16)32(49)54-36(4,5)6/h19H,17-18,21H2,1-16H3
InChIKeyNHIUOMSUKJQAAV-UHFFFAOYSA-N
MW793.92 g/mol
LogP7.62
Rot. Bonds6

About tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate

tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate (PubChem CID 171784470) has the molecular formula C40H55N7O10 and a molecular weight of 793.92 g/mol. Its IUPAC name is tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate
PubChem CID171784470
Molecular FormulaC40H55N7O10
Molecular Weight793.92 g/mol
Exact Mass793.40
IUPAC Nametert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate
SMILESCc1cc2c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c3c(C)nn(C(=O)OC(C)(C)C)c(=O)c3C)c2nc1OCC1(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C40H55N7O10/c1-22-19-25-26(20-41)30(46(33(50)55-37(7,8)9)34(51)56-38(10,11)12)45(27-23(2)31(48)47(43-24(27)3)35(52)57-39(13,14)15)28(25)42-29(22)53-21-40(17-18-40)44(16)32(49)54-36(4,5)6/h19H,17-18,21H2,1-16H3
InChIKeyNHIUOMSUKJQAAV-UHFFFAOYSA-N
XLogP7.62
TPSA197.41 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.92
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate
CID 171784415
tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-(hydroxymethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172557922
tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172557963
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate
CID 22343189
[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate
CID 155255342
tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 178110780
tert-butyl N-[1-(difluoromethoxymethyl)cyclopropyl]-N-methylcarbamate
CID 142576914
tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 175411020
tert-butyl (2S,4S)-4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381102
tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate
CID 154704802
tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate
CID 155727094
tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 178110860

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate (CID 171784470) is tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate is Cc1cc2c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c3c(C)nn(C(=O)OC(C)(C)C)c(=O)c3C)c2nc1OCC1(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate?
The InChIKey is NHIUOMSUKJQAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N7O10/c1-22-19-25-26(20-41)30(46(33(50)55-37(7,8)9)34(51)56-38(10,11)12)45(27-23(2)31(48)47(43-24(27)3)35(52)57-39(13,14)15)28(25)42-29(22)53-21-40(17-18-40)44(16)32(49)54-36(4,5)6/h19H,17-18,21H2,1-16H3.
What are the key properties of tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate?
tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate has a molecular weight of 793.92 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyano-5-methyl-6-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate is sourced from PubChem (CID 171784470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).