methyl N-[(1S,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]carbamate

C31H33FN6O5 — CID 118104420

IUPACmethyl N-[(1S,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]carbamate
SMILESCOC(=O)N[C@H]1CCCC[C@H]1Nc1nc(-c2cnn3ccccc23)c2c(c1F)CN(Cc1ccc(OC)cc1OC)C2=O
InChIInChI=1S/C31H33FN6O5/c1-41-19-12-11-18(25(14-19)42-2)16-37-17-21-26(30(37)39)28(20-15-33-38-13-7-6-10-24(20)38)36-29(27(21)32)34-22-8-4-5-9-23(22)35-31(40)43-3/h6-7,10-15,22-23H,4-5,8-9,16-17H2,1-3H3,(H,34,36)(H,35,40)/t22-,23+/m1/s1
InChIKeySADGJHWRFJJCPD-PKTZIBPZSA-N
MW588.64 g/mol
LogP4.79
Rot. Bonds8

About methyl N-[(1S,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]carbamate

methyl N-[(1S,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]carbamate (PubChem CID 118104420) has the molecular formula C31H33FN6O5 and a molecular weight of 588.64 g/mol. Its IUPAC name is methyl N-[(1S,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]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,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]carbamate
PubChem CID118104420
Molecular FormulaC31H33FN6O5
Molecular Weight588.64 g/mol
Exact Mass588.25
IUPAC Namemethyl N-[(1S,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]carbamate
SMILESCOC(=O)N[C@H]1CCCC[C@H]1Nc1nc(-c2cnn3ccccc23)c2c(c1F)CN(Cc1ccc(OC)cc1OC)C2=O
InChIInChI=1S/C31H33FN6O5/c1-41-19-12-11-18(25(14-19)42-2)16-37-17-21-26(30(37)39)28(20-15-33-38-13-7-6-10-24(20)38)36-29(27(21)32)34-22-8-4-5-9-23(22)35-31(40)43-3/h6-7,10-15,22-23H,4-5,8-9,16-17H2,1-3H3,(H,34,36)(H,35,40)/t22-,23+/m1/s1
InChIKeySADGJHWRFJJCPD-PKTZIBPZSA-N
XLogP4.79
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S,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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,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]carbamate?
The IUPAC name of methyl N-[(1S,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]carbamate (CID 118104420) is methyl N-[(1S,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]carbamate.
What is the SMILES notation for methyl N-[(1S,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]carbamate?
The canonical SMILES for methyl N-[(1S,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]carbamate is COC(=O)N[C@H]1CCCC[C@H]1Nc1nc(-c2cnn3ccccc23)c2c(c1F)CN(Cc1ccc(OC)cc1OC)C2=O.
What is the InChIKey of methyl N-[(1S,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]carbamate?
The InChIKey is SADGJHWRFJJCPD-PKTZIBPZSA-N. The full InChI is InChI=1S/C31H33FN6O5/c1-41-19-12-11-18(25(14-19)42-2)16-37-17-21-26(30(37)39)28(20-15-33-38-13-7-6-10-24(20)38)36-29(27(21)32)34-22-8-4-5-9-23(22)35-31(40)43-3/h6-7,10-15,22-23H,4-5,8-9,16-17H2,1-3H3,(H,34,36)(H,35,40)/t22-,23+/m1/s1.
What are the key properties of methyl N-[(1S,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]carbamate?
methyl N-[(1S,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]carbamate has a molecular weight of 588.64 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,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]carbamate is sourced from PubChem (CID 118104420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).