tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate

C41H45F2N5O5 — CID 161305418

IUPACtert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(N(CC4CC4(F)F)C(=O)OC(C)(C)C)ncc23)c(C)c1
InChIInChI=1S/C41H45F2N5O5/c1-25-13-14-44-20-33(25)35-16-29-17-37(48(24-30-19-41(30,42)43)39(49)53-40(3,4)5)45-21-34(29)38(46-35)47(22-27-9-11-31(50-6)15-26(27)2)23-28-10-12-32(51-7)18-36(28)52-8/h9-18,20-21,30H,19,22-24H2,1-8H3
InChIKeyVIEIAZNVKNWVIO-UHFFFAOYSA-N
MW725.84 g/mol
LogP8.94
Rot. Bonds12

About tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate

tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate (PubChem CID 161305418) has the molecular formula C41H45F2N5O5 and a molecular weight of 725.84 g/mol. Its IUPAC name is tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate
PubChem CID161305418
Molecular FormulaC41H45F2N5O5
Molecular Weight725.84 g/mol
Exact Mass725.34
IUPAC Nametert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(N(CC4CC4(F)F)C(=O)OC(C)(C)C)ncc23)c(C)c1
InChIInChI=1S/C41H45F2N5O5/c1-25-13-14-44-20-33(25)35-16-29-17-37(48(24-30-19-41(30,42)43)39(49)53-40(3,4)5)45-21-34(29)38(46-35)47(22-27-9-11-31(50-6)15-26(27)2)23-28-10-12-32(51-7)18-36(28)52-8/h9-18,20-21,30H,19,22-24H2,1-8H3
InChIKeyVIEIAZNVKNWVIO-UHFFFAOYSA-N
XLogP8.94
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.84
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate (CID 161305418) is tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(N(CC4CC4(F)F)C(=O)OC(C)(C)C)ncc23)c(C)c1.
What is the InChIKey of tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate?
The InChIKey is VIEIAZNVKNWVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F2N5O5/c1-25-13-14-44-20-33(25)35-16-29-17-37(48(24-30-19-41(30,42)43)39(49)53-40(3,4)5)45-21-34(29)38(46-35)47(22-27-9-11-31(50-6)15-26(27)2)23-28-10-12-32(51-7)18-36(28)52-8/h9-18,20-21,30H,19,22-24H2,1-8H3.
What are the key properties of tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate?
tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate has a molecular weight of 725.84 g/mol, XLogP of 8.94, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,2-difluorocyclopropyl)methyl]-N-[8-[(2,4-dimethoxyphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 161305418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).