[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C20H24F3N7O2 — CID 175975203

IUPAC[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(N3CC[C@@](O)(C(F)(F)F)C3)nc2)C1)N1CC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C20H24F3N7O2/c21-20(22,23)19(32)4-6-29(11-19)16-2-1-13(7-24-16)15-9-30(10-15)18(31)28-5-3-14(8-28)17-25-12-26-27-17/h1-2,7,12,14-15,32H,3-6,8-11H2,(H,25,26,27)/t14-,19-/m0/s1
InChIKeyZUSURAJMRMJCEL-LIRRHRJNSA-N
MW451.45 g/mol
LogP1.71
Rot. Bonds3

About [3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975203) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is [3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID175975203
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Name[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(N3CC[C@@](O)(C(F)(F)F)C3)nc2)C1)N1CC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C20H24F3N7O2/c21-20(22,23)19(32)4-6-29(11-19)16-2-1-13(7-24-16)15-9-30(10-15)18(31)28-5-3-14(8-28)17-25-12-26-27-17/h1-2,7,12,14-15,32H,3-6,8-11H2,(H,25,26,27)/t14-,19-/m0/s1
InChIKeyZUSURAJMRMJCEL-LIRRHRJNSA-N
XLogP1.71
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 176654771
(3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
CID 175975119
[4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 166084280
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 170774059
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
[3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975134
(4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one
CID 175975135
[3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975271
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
CID 176654790
(3R)-1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 129320690
(1-hydroxycyclohexyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128894652
[6-(4-methylsulfonylphenyl)-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975142

Frequently Asked Questions

What is the IUPAC name of [3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 175975203) is [3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CC(c2ccc(N3CC[C@@](O)(C(F)(F)F)C3)nc2)C1)N1CC[C@H](c2ncn[nH]2)C1.
What is the InChIKey of [3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZUSURAJMRMJCEL-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H24F3N7O2/c21-20(22,23)19(32)4-6-29(11-19)16-2-1-13(7-24-16)15-9-30(10-15)18(31)28-5-3-14(8-28)17-25-12-26-27-17/h1-2,7,12,14-15,32H,3-6,8-11H2,(H,25,26,27)/t14-,19-/m0/s1.
What are the key properties of [3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 451.45 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).