5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide

C35H36F2N8O2 — CID 164535409

IUPAC5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide
SMILESCN(C)C(=O)n1cc2c(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2
InChIInChI=1S/C35H36F2N8O2/c1-42(2)34(46)45-20-23-19-43(15-5-12-27(23)41-45)32-25-18-38-30(24-10-3-8-22-9-4-11-26(36)28(22)24)29(37)31(25)39-33(40-32)47-21-35-13-6-16-44(35)17-7-14-35/h3-4,8-11,18,20H,5-7,12-17,19,21H2,1-2H3
InChIKeyXOIKNUXMCXTWPB-UHFFFAOYSA-N
MW638.72 g/mol
LogP5.81
Rot. Bonds5

About 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide

5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide (PubChem CID 164535409) has the molecular formula C35H36F2N8O2 and a molecular weight of 638.72 g/mol. Its IUPAC name is 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide.

Molecular Properties

Compound Name5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide
PubChem CID164535409
Molecular FormulaC35H36F2N8O2
Molecular Weight638.72 g/mol
Exact Mass638.29
IUPAC Name5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide
SMILESCN(C)C(=O)n1cc2c(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2
InChIInChI=1S/C35H36F2N8O2/c1-42(2)34(46)45-20-23-19-43(15-5-12-27(23)41-45)32-25-18-38-30(24-10-3-8-22-9-4-11-26(36)28(22)24)29(37)31(25)39-33(40-32)47-21-35-13-6-16-44(35)17-7-14-35/h3-4,8-11,18,20H,5-7,12-17,19,21H2,1-2H3
InChIKeyXOIKNUXMCXTWPB-UHFFFAOYSA-N
XLogP5.81
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide?
The IUPAC name of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide (CID 164535409) is 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide.
What is the SMILES notation for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide?
The canonical SMILES for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide is CN(C)C(=O)n1cc2c(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2.
What is the InChIKey of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide?
The InChIKey is XOIKNUXMCXTWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N8O2/c1-42(2)34(46)45-20-23-19-43(15-5-12-27(23)41-45)32-25-18-38-30(24-10-3-8-22-9-4-11-26(36)28(22)24)29(37)31(25)39-33(40-32)47-21-35-13-6-16-44(35)17-7-14-35/h3-4,8-11,18,20H,5-7,12-17,19,21H2,1-2H3.
What are the key properties of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide?
5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide has a molecular weight of 638.72 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-2-carboxamide is sourced from PubChem (CID 164535409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).