(3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C21H21F3N6O — CID 45487918

IUPAC(3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1c1ncn(-c2ccccn2)n1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H21F3N6O/c22-15-11-17(24)16(23)9-13(15)8-14(25)10-20(31)29-7-3-4-18(29)21-27-12-30(28-21)19-5-1-2-6-26-19/h1-2,5-6,9,11-12,14,18H,3-4,7-8,10,25H2/t14-,18+/m1/s1
InChIKeyBWJNQFMUCOKOSY-KDOFPFPSSA-N
MW430.43 g/mol
LogP2.70
Rot. Bonds6

About (3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45487918) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID45487918
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name(3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1c1ncn(-c2ccccn2)n1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H21F3N6O/c22-15-11-17(24)16(23)9-13(15)8-14(25)10-20(31)29-7-3-4-18(29)21-27-12-30(28-21)19-5-1-2-6-26-19/h1-2,5-6,9,11-12,14,18H,3-4,7-8,10,25H2/t14-,18+/m1/s1
InChIKeyBWJNQFMUCOKOSY-KDOFPFPSSA-N
XLogP2.70
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45487918) is (3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1c1ncn(-c2ccccn2)n1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is BWJNQFMUCOKOSY-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H21F3N6O/c22-15-11-17(24)16(23)9-13(15)8-14(25)10-20(31)29-7-3-4-18(29)21-27-12-30(28-21)19-5-1-2-6-26-19/h1-2,5-6,9,11-12,14,18H,3-4,7-8,10,25H2/t14-,18+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 430.43 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2S)-2-(1-pyridin-2-yl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45487918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).