tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C34H32F5N7O3 — CID 118972203

IUPACtert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccnc(C(F)(F)F)c5)n3)CN(C(=O)OC(C)(C)C)CC4)c3ccccc32)c(F)c1
InChIInChI=1S/C34H32F5N7O3/c1-5-48-20-15-24(35)22(25(36)16-20)18-46-27-9-7-6-8-21(27)29(44-46)31-42-26-11-13-45(32(47)49-33(2,3)4)17-23(26)30(43-31)41-19-10-12-40-28(14-19)34(37,38)39/h6-10,12,14-16H,5,11,13,17-18H2,1-4H3,(H,40,41,42,43)
InChIKeyXKAHFAJHKGCJAN-UHFFFAOYSA-N
MW681.67 g/mol
LogP7.67
Rot. Bonds7

About tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 118972203) has the molecular formula C34H32F5N7O3 and a molecular weight of 681.67 g/mol. Its IUPAC name is tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID118972203
Molecular FormulaC34H32F5N7O3
Molecular Weight681.67 g/mol
Exact Mass681.25
IUPAC Nametert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccnc(C(F)(F)F)c5)n3)CN(C(=O)OC(C)(C)C)CC4)c3ccccc32)c(F)c1
InChIInChI=1S/C34H32F5N7O3/c1-5-48-20-15-24(35)22(25(36)16-20)18-46-27-9-7-6-8-21(27)29(44-46)31-42-26-11-13-45(32(47)49-33(2,3)4)17-23(26)30(43-31)41-19-10-12-40-28(14-19)34(37,38)39/h6-10,12,14-16H,5,11,13,17-18H2,1-4H3,(H,40,41,42,43)
InChIKeyXKAHFAJHKGCJAN-UHFFFAOYSA-N
XLogP7.67
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.67
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 118972203) is tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccnc(C(F)(F)F)c5)n3)CN(C(=O)OC(C)(C)C)CC4)c3ccccc32)c(F)c1.
What is the InChIKey of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is XKAHFAJHKGCJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F5N7O3/c1-5-48-20-15-24(35)22(25(36)16-20)18-46-27-9-7-6-8-21(27)29(44-46)31-42-26-11-13-45(32(47)49-33(2,3)4)17-23(26)30(43-31)41-19-10-12-40-28(14-19)34(37,38)39/h6-10,12,14-16H,5,11,13,17-18H2,1-4H3,(H,40,41,42,43).
What are the key properties of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 681.67 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118972203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).