tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C39H45F2N9O6 — CID 156637891

IUPACtert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC(=O)NC1(c2cnn(C)c2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc32)C1
InChIInChI=1S/C39H45F2N9O6/c1-37(2,3)55-35(52)50(36(53)56-38(4,5)6)33-32-30(12-14-42-33)49(23-44-32)20-25-17-29(24-10-11-27(40)28(41)16-24)43-19-31(25)48-15-9-13-39(22-48,46-34(51)54-8)26-18-45-47(7)21-26/h10-12,14,16-19,21,23H,9,13,15,20,22H2,1-8H3,(H,46,51)
InChIKeyASNPLLQTKVJSOS-UHFFFAOYSA-N
MW773.84 g/mol
LogP7.08
Rot. Bonds7

About tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 156637891) has the molecular formula C39H45F2N9O6 and a molecular weight of 773.84 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID156637891
Molecular FormulaC39H45F2N9O6
Molecular Weight773.84 g/mol
Exact Mass773.35
IUPAC Nametert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC(=O)NC1(c2cnn(C)c2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc32)C1
InChIInChI=1S/C39H45F2N9O6/c1-37(2,3)55-35(52)50(36(53)56-38(4,5)6)33-32-30(12-14-42-33)49(23-44-32)20-25-17-29(24-10-11-27(40)28(41)16-24)43-19-31(25)48-15-9-13-39(22-48,46-34(51)54-8)26-18-45-47(7)21-26/h10-12,14,16-19,21,23H,9,13,15,20,22H2,1-8H3,(H,46,51)
InChIKeyASNPLLQTKVJSOS-UHFFFAOYSA-N
XLogP7.08
TPSA158.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.84
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 156637891) is tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COC(=O)NC1(c2cnn(C)c2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc32)C1.
What is the InChIKey of tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ASNPLLQTKVJSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N9O6/c1-37(2,3)55-35(52)50(36(53)56-38(4,5)6)33-32-30(12-14-42-33)49(23-44-32)20-25-17-29(24-10-11-27(40)28(41)16-24)43-19-31(25)48-15-9-13-39(22-48,46-34(51)54-8)26-18-45-47(7)21-26/h10-12,14,16-19,21,23H,9,13,15,20,22H2,1-8H3,(H,46,51).
What are the key properties of tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 773.84 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(3,4-difluorophenyl)-5-[3-(methoxycarbonylamino)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 156637891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).