[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

C20H23F3N8O — CID 175974986

IUPAC[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(C23CC(Nc4cnc(C(F)(F)F)cn4)(C2)C3)C1)N1CC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C20H23F3N8O/c21-20(22,23)14-3-25-15(4-24-14)28-19-8-18(9-19,10-19)13-6-31(7-13)17(32)30-2-1-12(5-30)16-26-11-27-29-16/h3-4,11-13H,1-2,5-10H2,(H,25,28)(H,26,27,29)/t12-,18?,19?/m0/s1
InChIKeyDKCUUJPUVXKGGP-RMEHTXHKSA-N
MW448.45 g/mol
LogP2.49
Rot. Bonds4

About [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (PubChem CID 175974986) has the molecular formula C20H23F3N8O and a molecular weight of 448.45 g/mol. Its IUPAC name is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
PubChem CID175974986
Molecular FormulaC20H23F3N8O
Molecular Weight448.45 g/mol
Exact Mass448.19
IUPAC Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(C23CC(Nc4cnc(C(F)(F)F)cn4)(C2)C3)C1)N1CC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C20H23F3N8O/c21-20(22,23)14-3-25-15(4-24-14)28-19-8-18(9-19,10-19)13-6-31(7-13)17(32)30-2-1-12(5-30)16-26-11-27-29-16/h3-4,11-13H,1-2,5-10H2,(H,25,28)(H,26,27,29)/t12-,18?,19?/m0/s1
InChIKeyDKCUUJPUVXKGGP-RMEHTXHKSA-N
XLogP2.49
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (CID 175974986) is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The canonical SMILES for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is O=C(N1CC(C23CC(Nc4cnc(C(F)(F)F)cn4)(C2)C3)C1)N1CC[C@H](c2ncn[nH]2)C1.
What is the InChIKey of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The InChIKey is DKCUUJPUVXKGGP-RMEHTXHKSA-N. The full InChI is InChI=1S/C20H23F3N8O/c21-20(22,23)14-3-25-15(4-24-14)28-19-8-18(9-19,10-19)13-6-31(7-13)17(32)30-2-1-12(5-30)16-26-11-27-29-16/h3-4,11-13H,1-2,5-10H2,(H,25,28)(H,26,27,29)/t12-,18?,19?/m0/s1.
What are the key properties of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone has a molecular weight of 448.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is sourced from PubChem (CID 175974986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).