tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate

C41H41F2N7O6 — CID 164566320

IUPACtert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate
SMILESCOc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1C=O
InChIInChI=1S/C41H41F2N7O6/c1-23-27(28-10-8-12-33-29(28)19-45-50(33)25-16-34(54-5)30(22-51)35(17-25)55-6)9-7-11-32(23)49(40(53)56-41(2,3)4)39-36-31(46-38(47-39)37(42)43)15-24(18-44-36)20-48-14-13-26(52)21-48/h7-12,15-19,22,26,37,52H,13-14,20-21H2,1-6H3/t26-/m1/s1
InChIKeyRCCHUBSRKPDJSO-AREMUKBSSA-N
MW765.82 g/mol
LogP7.75
Rot. Bonds10

About tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate

tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate (PubChem CID 164566320) has the molecular formula C41H41F2N7O6 and a molecular weight of 765.82 g/mol. Its IUPAC name is tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate
PubChem CID164566320
Molecular FormulaC41H41F2N7O6
Molecular Weight765.82 g/mol
Exact Mass765.31
IUPAC Nametert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate
SMILESCOc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1C=O
InChIInChI=1S/C41H41F2N7O6/c1-23-27(28-10-8-12-33-29(28)19-45-50(33)25-16-34(54-5)30(22-51)35(17-25)55-6)9-7-11-32(23)49(40(53)56-41(2,3)4)39-36-31(46-38(47-39)37(42)43)15-24(18-44-36)20-48-14-13-26(52)21-48/h7-12,15-19,22,26,37,52H,13-14,20-21H2,1-6H3/t26-/m1/s1
InChIKeyRCCHUBSRKPDJSO-AREMUKBSSA-N
XLogP7.75
TPSA145.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.82
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate (CID 164566320) is tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate is COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1C=O.
What is the InChIKey of tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate?
The InChIKey is RCCHUBSRKPDJSO-AREMUKBSSA-N. The full InChI is InChI=1S/C41H41F2N7O6/c1-23-27(28-10-8-12-33-29(28)19-45-50(33)25-16-34(54-5)30(22-51)35(17-25)55-6)9-7-11-32(23)49(40(53)56-41(2,3)4)39-36-31(46-38(47-39)37(42)43)15-24(18-44-36)20-48-14-13-26(52)21-48/h7-12,15-19,22,26,37,52H,13-14,20-21H2,1-6H3/t26-/m1/s1.
What are the key properties of tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate?
tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate has a molecular weight of 765.82 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate is sourced from PubChem (CID 164566320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).