tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate

C34H44FN5O5 — CID 58317592

IUPACtert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
SMILESCOc1cc(CO)ccc1CN1C(=O)c2c(-c3cnn(C)c3)nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)c(F)c2C1(C)C
InChIInChI=1S/C34H44FN5O5/c1-33(2,3)45-26(42)15-21-10-8-9-11-24(21)37-31-29(35)28-27(30(38-31)23-16-36-39(6)17-23)32(43)40(34(28,4)5)18-22-13-12-20(19-41)14-25(22)44-7/h12-14,16-17,21,24,41H,8-11,15,18-19H2,1-7H3,(H,37,38)/t21-,24-/m1/s1
InChIKeyUHOOPBAAJSFFKQ-ZJSXRUAMSA-N
MW621.75 g/mol
LogP5.72
Rot. Bonds9

About tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate

tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (PubChem CID 58317592) has the molecular formula C34H44FN5O5 and a molecular weight of 621.75 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
PubChem CID58317592
Molecular FormulaC34H44FN5O5
Molecular Weight621.75 g/mol
Exact Mass621.33
IUPAC Nametert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
SMILESCOc1cc(CO)ccc1CN1C(=O)c2c(-c3cnn(C)c3)nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)c(F)c2C1(C)C
InChIInChI=1S/C34H44FN5O5/c1-33(2,3)45-26(42)15-21-10-8-9-11-24(21)37-31-29(35)28-27(30(38-31)23-16-36-39(6)17-23)32(43)40(34(28,4)5)18-22-13-12-20(19-41)14-25(22)44-7/h12-14,16-17,21,24,41H,8-11,15,18-19H2,1-7H3,(H,37,38)/t21-,24-/m1/s1
InChIKeyUHOOPBAAJSFFKQ-ZJSXRUAMSA-N
XLogP5.72
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

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CID 155384203
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383503
2-amino-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]-5-[7-(difluoromethoxy)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383518
tert-butyl 2-[(1S,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317525
tert-butyl 2-[(1R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317534
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 58317594
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317597
(R)-2-(2-(2,4-Dimethoxybenzyl)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)-4-methylpentanoic acid
CID 58317621
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317670
tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317694
tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67237917
[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67238487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (CID 58317592) is tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is COc1cc(CO)ccc1CN1C(=O)c2c(-c3cnn(C)c3)nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)c(F)c2C1(C)C.
What is the InChIKey of tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The InChIKey is UHOOPBAAJSFFKQ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C34H44FN5O5/c1-33(2,3)45-26(42)15-21-10-8-9-11-24(21)37-31-29(35)28-27(30(38-31)23-16-36-39(6)17-23)32(43)40(34(28,4)5)18-22-13-12-20(19-41)14-25(22)44-7/h12-14,16-17,21,24,41H,8-11,15,18-19H2,1-7H3,(H,37,38)/t21-,24-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 621.75 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 58317592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).