[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone

C24H29F3N8O — CID 169104544

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2cnc(N3CC[C@H](C(F)(F)F)C3)nc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C24H29F3N8O/c25-24(26,27)18-3-4-33(11-18)21-28-7-16(8-29-21)17-9-34(10-17)22(36)35-12-23(13-35)5-15(6-23)20-30-19(31-32-20)14-1-2-14/h7-8,14-15,17-18H,1-6,9-13H2,(H,30,31,32)/t18-/m0/s1
InChIKeyBAUUVIDRTRKFLS-SFHVURJKSA-N
MW502.55 g/mol
LogP3.26
Rot. Bonds4

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone (PubChem CID 169104544) has the molecular formula C24H29F3N8O and a molecular weight of 502.55 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone
PubChem CID169104544
Molecular FormulaC24H29F3N8O
Molecular Weight502.55 g/mol
Exact Mass502.24
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2cnc(N3CC[C@H](C(F)(F)F)C3)nc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C24H29F3N8O/c25-24(26,27)18-3-4-33(11-18)21-28-7-16(8-29-21)17-9-34(10-17)22(36)35-12-23(13-35)5-15(6-23)20-30-19(31-32-20)14-1-2-14/h7-8,14-15,17-18H,1-6,9-13H2,(H,30,31,32)/t18-/m0/s1
InChIKeyBAUUVIDRTRKFLS-SFHVURJKSA-N
XLogP3.26
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone (CID 169104544) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone is O=C(N1CC(c2cnc(N3CC[C@H](C(F)(F)F)C3)nc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone?
The InChIKey is BAUUVIDRTRKFLS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29F3N8O/c25-24(26,27)18-3-4-33(11-18)21-28-7-16(8-29-21)17-9-34(10-17)22(36)35-12-23(13-35)5-15(6-23)20-30-19(31-32-20)14-1-2-14/h7-8,14-15,17-18H,1-6,9-13H2,(H,30,31,32)/t18-/m0/s1.
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone has a molecular weight of 502.55 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).