tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate

C35H31F2N3O6 — CID 154940324

IUPACtert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate
SMILESCOc1cc(OC)c(F)c(C(=O)c2oc3cnc(N=C(c4ccccc4)c4ccccc4)cc3c2N(C)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C35H31F2N3O6/c1-35(2,3)46-34(42)40(4)31-22-17-26(39-30(20-13-9-7-10-14-20)21-15-11-8-12-16-21)38-19-25(22)45-33(31)32(41)27-28(36)23(43-5)18-24(44-6)29(27)37/h7-19H,1-6H3
InChIKeyPINDXRWLAICZST-UHFFFAOYSA-N
MW627.64 g/mol
LogP7.89
Rot. Bonds8

About tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate

tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate (PubChem CID 154940324) has the molecular formula C35H31F2N3O6 and a molecular weight of 627.64 g/mol. Its IUPAC name is tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate
PubChem CID154940324
Molecular FormulaC35H31F2N3O6
Molecular Weight627.64 g/mol
Exact Mass627.22
IUPAC Nametert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate
SMILESCOc1cc(OC)c(F)c(C(=O)c2oc3cnc(N=C(c4ccccc4)c4ccccc4)cc3c2N(C)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C35H31F2N3O6/c1-35(2,3)46-34(42)40(4)31-22-17-26(39-30(20-13-9-7-10-14-20)21-15-11-8-12-16-21)38-19-25(22)45-33(31)32(41)27-28(36)23(43-5)18-24(44-6)29(27)37/h7-19H,1-6H3
InChIKeyPINDXRWLAICZST-UHFFFAOYSA-N
XLogP7.89
TPSA103.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.64
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate
CID 154940234
tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]furo[2,3-c]pyridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154940182
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 59261166
tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate
CID 172558948
N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide
CID 148640236
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane
CID 160918751
tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 166160608
tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 58180611
tert-butyl N-benzoyl-N-[tert-butyl(dimethyl)silyl]oxycarbamate
CID 11110923
tert-butyl N-(6-amino-3-methoxy-2-pyridinyl)-N-methylcarbamate
CID 90054827
tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate
CID 154693219
tert-butyl 2-phenyl-5-(3,4,5-trimethoxybenzoyl)-2,4-dihydroimidazole-3-carboxylate
CID 91124927

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate (CID 154940324) is tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate is COc1cc(OC)c(F)c(C(=O)c2oc3cnc(N=C(c4ccccc4)c4ccccc4)cc3c2N(C)C(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?
The InChIKey is PINDXRWLAICZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N3O6/c1-35(2,3)46-34(42)40(4)31-22-17-26(39-30(20-13-9-7-10-14-20)21-15-11-8-12-16-21)38-19-25(22)45-33(31)32(41)27-28(36)23(43-5)18-24(44-6)29(27)37/h7-19H,1-6H3.
What are the key properties of tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?
tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate has a molecular weight of 627.64 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(benzhydrylideneamino)-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 154940324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).