(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one

C20H27F2N5O — CID 11505454

IUPAC(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one
SMILESC[C@@H](C1CCC(c2cccc3ncnn23)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H27F2N5O/c1-13(18(23)19(28)26-10-9-20(21,22)11-26)14-5-7-15(8-6-14)16-3-2-4-17-24-12-25-27(16)17/h2-4,12-15,18H,5-11,23H2,1H3/t13-,14?,15?,18-/m0/s1
InChIKeyKNWLGOHITUGUED-HKLFFYFNSA-N
MW391.47 g/mol
LogP2.83
Rot. Bonds4

About (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one

(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one (PubChem CID 11505454) has the molecular formula C20H27F2N5O and a molecular weight of 391.47 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one
PubChem CID11505454
Molecular FormulaC20H27F2N5O
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one
SMILESC[C@@H](C1CCC(c2cccc3ncnn23)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H27F2N5O/c1-13(18(23)19(28)26-10-9-20(21,22)11-26)14-5-7-15(8-6-14)16-3-2-4-17-24-12-25-27(16)17/h2-4,12-15,18H,5-11,23H2,1H3/t13-,14?,15?,18-/m0/s1
InChIKeyKNWLGOHITUGUED-HKLFFYFNSA-N
XLogP2.83
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one (CID 11505454) is (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one is C[C@@H](C1CCC(c2cccc3ncnn23)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one?
The InChIKey is KNWLGOHITUGUED-HKLFFYFNSA-N. The full InChI is InChI=1S/C20H27F2N5O/c1-13(18(23)19(28)26-10-9-20(21,22)11-26)14-5-7-15(8-6-14)16-3-2-4-17-24-12-25-27(16)17/h2-4,12-15,18H,5-11,23H2,1H3/t13-,14?,15?,18-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one?
(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one has a molecular weight of 391.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-1-one is sourced from PubChem (CID 11505454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).