4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine

C30H31F5N8O — CID 168679331

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine
SMILESCc1cc2[nH]ncc2c(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C30H31F5N8O/c1-15-7-21-19(10-37-41-21)22(23(15)30(33,34)35)26-24(32)25-20(9-36-26)27(42-12-17-3-4-18(13-42)38-17)40-28(39-25)44-14-29-5-2-6-43(29)11-16(31)8-29/h7,9-10,16-18,38H,2-6,8,11-14H2,1H3,(H,37,41)/t16-,17?,18?,29?/m1/s1
InChIKeyURQYJBVWSWGENY-IJPYPFKBSA-N
MW614.62 g/mol
LogP4.93
Rot. Bonds5

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine (PubChem CID 168679331) has the molecular formula C30H31F5N8O and a molecular weight of 614.62 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine
PubChem CID168679331
Molecular FormulaC30H31F5N8O
Molecular Weight614.62 g/mol
Exact Mass614.25
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine
SMILESCc1cc2[nH]ncc2c(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C30H31F5N8O/c1-15-7-21-19(10-37-41-21)22(23(15)30(33,34)35)26-24(32)25-20(9-36-26)27(42-12-17-3-4-18(13-42)38-17)40-28(39-25)44-14-29-5-2-6-43(29)11-16(31)8-29/h7,9-10,16-18,38H,2-6,8,11-14H2,1H3,(H,37,41)/t16-,17?,18?,29?/m1/s1
InChIKeyURQYJBVWSWGENY-IJPYPFKBSA-N
XLogP4.93
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine (CID 168679331) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine is Cc1cc2[nH]ncc2c(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine?
The InChIKey is URQYJBVWSWGENY-IJPYPFKBSA-N. The full InChI is InChI=1S/C30H31F5N8O/c1-15-7-21-19(10-37-41-21)22(23(15)30(33,34)35)26-24(32)25-20(9-36-26)27(42-12-17-3-4-18(13-42)38-17)40-28(39-25)44-14-29-5-2-6-43(29)11-16(31)8-29/h7,9-10,16-18,38H,2-6,8,11-14H2,1H3,(H,37,41)/t16-,17?,18?,29?/m1/s1.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine has a molecular weight of 614.62 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 168679331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).