8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one

C29H33FN8O2 — CID 171600256

IUPAC8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCc1cc(OC[C@H](C)c2ccccc2)cn2nc(CCN3CC4(CCN(c5ccnc(F)n5)CC4)NC3=O)nc12
InChIInChI=1S/C29H33FN8O2/c1-20-16-23(40-18-21(2)22-6-4-3-5-7-22)17-38-26(20)32-24(35-38)9-13-37-19-29(34-28(37)39)10-14-36(15-11-29)25-8-12-31-27(30)33-25/h3-8,12,16-17,21H,9-11,13-15,18-19H2,1-2H3,(H,34,39)/t21-/m0/s1
InChIKeyQNNILZCTVGSBIN-NRFANRHFSA-N
MW544.64 g/mol
LogP3.76
Rot. Bonds8

About 8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one

8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 171600256) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is 8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID171600256
Molecular FormulaC29H33FN8O2
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCc1cc(OC[C@H](C)c2ccccc2)cn2nc(CCN3CC4(CCN(c5ccnc(F)n5)CC4)NC3=O)nc12
InChIInChI=1S/C29H33FN8O2/c1-20-16-23(40-18-21(2)22-6-4-3-5-7-22)17-38-26(20)32-24(35-38)9-13-37-19-29(34-28(37)39)10-14-36(15-11-29)25-8-12-31-27(30)33-25/h3-8,12,16-17,21H,9-11,13-15,18-19H2,1-2H3,(H,34,39)/t21-/m0/s1
InChIKeyQNNILZCTVGSBIN-NRFANRHFSA-N
XLogP3.76
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 171600256) is 8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one is Cc1cc(OC[C@H](C)c2ccccc2)cn2nc(CCN3CC4(CCN(c5ccnc(F)n5)CC4)NC3=O)nc12.
What is the InChIKey of 8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is QNNILZCTVGSBIN-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33FN8O2/c1-20-16-23(40-18-21(2)22-6-4-3-5-7-22)17-38-26(20)32-24(35-38)9-13-37-19-29(34-28(37)39)10-14-36(15-11-29)25-8-12-31-27(30)33-25/h3-8,12,16-17,21H,9-11,13-15,18-19H2,1-2H3,(H,34,39)/t21-/m0/s1.
What are the key properties of 8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one?
8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 544.64 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 171600256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).