(3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide

C19H24F3N5O3 — CID 175975119

IUPAC(3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)N2CC(c3ccc(N4CCC(O)(C(F)(F)F)C4)nc3)C2)C1
InChIInChI=1S/C19H24F3N5O3/c20-19(21,22)18(30)4-6-26(11-18)15-2-1-12(7-24-15)14-9-27(10-14)17(29)25-5-3-13(8-25)16(23)28/h1-2,7,13-14,30H,3-6,8-11H2,(H2,23,28)/t13-,18?/m0/s1
InChIKeyBVQRXUWQBBWFRX-FVRDMJKUSA-N
MW427.43 g/mol
LogP0.91
Rot. Bonds3

About (3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide

(3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 175975119) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is (3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
PubChem CID175975119
Molecular FormulaC19H24F3N5O3
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Name(3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)N2CC(c3ccc(N4CCC(O)(C(F)(F)F)C4)nc3)C2)C1
InChIInChI=1S/C19H24F3N5O3/c20-19(21,22)18(30)4-6-26(11-18)15-2-1-12(7-24-15)14-9-27(10-14)17(29)25-5-3-13(8-25)16(23)28/h1-2,7,13-14,30H,3-6,8-11H2,(H2,23,28)/t13-,18?/m0/s1
InChIKeyBVQRXUWQBBWFRX-FVRDMJKUSA-N
XLogP0.91
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[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
(3S)-1-[3-[6-[1-(trifluoromethyl)cyclopropyl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
CID 175974939
[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
(3R)-1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 129320690
(3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
CID 175975501
[(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-(5-amino-2-pyridinyl)piperidine-3-carboxamide
CID 30115330
1-(3-carbamoylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 114082318
[6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 166084336
1-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 90309940
1-[5-[(tert-butylamino)methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 80632237

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide (CID 175975119) is (3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide is NC(=O)[C@H]1CCN(C(=O)N2CC(c3ccc(N4CCC(O)(C(F)(F)F)C4)nc3)C2)C1.
What is the InChIKey of (3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is BVQRXUWQBBWFRX-FVRDMJKUSA-N. The full InChI is InChI=1S/C19H24F3N5O3/c20-19(21,22)18(30)4-6-26(11-18)15-2-1-12(7-24-15)14-9-27(10-14)17(29)25-5-3-13(8-25)16(23)28/h1-2,7,13-14,30H,3-6,8-11H2,(H2,23,28)/t13-,18?/m0/s1.
What are the key properties of (3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide?
(3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 427.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 175975119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).