pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C23H25F6N5O6 — CID 155826235

IUPACpyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1
InChIInChI=1S/C19H23N5O2.2C2HF3O2/c25-17(15-4-10-20-11-5-15)24-12-7-19(14-24)6-1-3-16(26-19)13-23-18-21-8-2-9-22-18;2*3-2(4,5)1(6)7/h2,4-5,8-11,16H,1,3,6-7,12-14H2,(H,21,22,23);2*(H,6,7)/t16-,19-;;/m1../s1
InChIKeyDEMWOHDFFPFLFB-NMWSZSNKSA-N
MW581.47 g/mol
LogP3.40
Rot. Bonds4

About pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)

pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826235) has the molecular formula C23H25F6N5O6 and a molecular weight of 581.47 g/mol. Its IUPAC name is pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namepyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826235
Molecular FormulaC23H25F6N5O6
Molecular Weight581.47 g/mol
Exact Mass581.17
IUPAC Namepyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1
InChIInChI=1S/C19H23N5O2.2C2HF3O2/c25-17(15-4-10-20-11-5-15)24-12-7-19(14-24)6-1-3-16(26-19)13-23-18-21-8-2-9-22-18;2*3-2(4,5)1(6)7/h2,4-5,8-11,16H,1,3,6-7,12-14H2,(H,21,22,23);2*(H,6,7)/t16-,19-;;/m1../s1
InChIKeyDEMWOHDFFPFLFB-NMWSZSNKSA-N
XLogP3.40
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155826235) is pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1.
What is the InChIKey of pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DEMWOHDFFPFLFB-NMWSZSNKSA-N. The full InChI is InChI=1S/C19H23N5O2.2C2HF3O2/c25-17(15-4-10-20-11-5-15)24-12-7-19(14-24)6-1-3-16(26-19)13-23-18-21-8-2-9-22-18;2*3-2(4,5)1(6)7/h2,4-5,8-11,16H,1,3,6-7,12-14H2,(H,21,22,23);2*(H,6,7)/t16-,19-;;/m1../s1.
What are the key properties of pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).