tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate

C27H28ClN7O3 — CID 86293559

IUPACtert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate
SMILESCc1nnc2c(NC(=O)OC(C)(C)C)cc(N3C(=O)c4c(C5CC5)nn(C)c4C3c3ccc(Cl)cc3)cn12
InChIInChI=1S/C27H28ClN7O3/c1-14-30-31-24-19(29-26(37)38-27(2,3)4)12-18(13-34(14)24)35-22(16-8-10-17(28)11-9-16)23-20(25(35)36)21(15-6-7-15)32-33(23)5/h8-13,15,22H,6-7H2,1-5H3,(H,29,37)
InChIKeyOYDMPDMTZYTSSQ-UHFFFAOYSA-N
MW534.02 g/mol
LogP5.40
Rot. Bonds4

About tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate

tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate (PubChem CID 86293559) has the molecular formula C27H28ClN7O3 and a molecular weight of 534.02 g/mol. Its IUPAC name is tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate
PubChem CID86293559
Molecular FormulaC27H28ClN7O3
Molecular Weight534.02 g/mol
Exact Mass533.19
IUPAC Nametert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate
SMILESCc1nnc2c(NC(=O)OC(C)(C)C)cc(N3C(=O)c4c(C5CC5)nn(C)c4C3c3ccc(Cl)cc3)cn12
InChIInChI=1S/C27H28ClN7O3/c1-14-30-31-24-19(29-26(37)38-27(2,3)4)12-18(13-34(14)24)35-22(16-8-10-17(28)11-9-16)23-20(25(35)36)21(15-6-7-15)32-33(23)5/h8-13,15,22H,6-7H2,1-5H3,(H,29,37)
InChIKeyOYDMPDMTZYTSSQ-UHFFFAOYSA-N
XLogP5.40
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.02
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate with MolForge

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Related Compounds

6-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-methyl-3-(1-methylazetidin-3-yl)-6H-pyrrolo[2,3-c]pyrrol-4-one
CID 122553393
6-(4-chlorophenyl)-3-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methylpyrazol-3-yl)-6H-pyrrolo[3,4-d]pyrazol-4-one
CID 86343544
tert-butyl N-(1-benzyl-3-cyclopropylpyrazol-4-yl)carbamate
CID 146254523
4-(4-chlorophenyl)-2-(2,5-dihydrofuran-3-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2,4-dihydro-1H-pyrrolo[3,4-d]imidazol-6-one
CID 142799903
tert-butyl N-[2-fluoro-4-(4-methylcyclohexyl)phenyl]carbamate
CID 90960498
[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 144745130
4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-5-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826322
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(7-cyclopent-3-en-1-yl-2-methyl-3-oxo-1H-isoindol-4-yl)carbamate
CID 86695308
tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate
CID 134382059
tert-butyl N-[2-[[(6-chloropyrimidin-4-yl)amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]carbamate
CID 165131798
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate (CID 86293559) is tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate is Cc1nnc2c(NC(=O)OC(C)(C)C)cc(N3C(=O)c4c(C5CC5)nn(C)c4C3c3ccc(Cl)cc3)cn12.
What is the InChIKey of tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate?
The InChIKey is OYDMPDMTZYTSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O3/c1-14-30-31-24-19(29-26(37)38-27(2,3)4)12-18(13-34(14)24)35-22(16-8-10-17(28)11-9-16)23-20(25(35)36)21(15-6-7-15)32-33(23)5/h8-13,15,22H,6-7H2,1-5H3,(H,29,37).
What are the key properties of tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate?
tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate has a molecular weight of 534.02 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate is sourced from PubChem (CID 86293559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).