(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one

C19H27F2N3O — CID 11674721

IUPAC(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one
SMILESC[C@@H](C1CCC(c2cccnc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H27F2N3O/c1-13(17(22)18(25)24-10-8-19(20,21)12-24)14-4-6-15(7-5-14)16-3-2-9-23-11-16/h2-3,9,11,13-15,17H,4-8,10,12,22H2,1H3/t13-,14?,15?,17-/m0/s1
InChIKeyDBPRQFOGZMRFRJ-GIOUXUJVSA-N
MW351.44 g/mol
LogP3.19
Rot. Bonds4

About (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one

(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one (PubChem CID 11674721) has the molecular formula C19H27F2N3O and a molecular weight of 351.44 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one
PubChem CID11674721
Molecular FormulaC19H27F2N3O
Molecular Weight351.44 g/mol
Exact Mass351.21
IUPAC Name(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one
SMILESC[C@@H](C1CCC(c2cccnc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H27F2N3O/c1-13(17(22)18(25)24-10-8-19(20,21)12-24)14-4-6-15(7-5-14)16-3-2-9-23-11-16/h2-3,9,11,13-15,17H,4-8,10,12,22H2,1H3/t13-,14?,15?,17-/m0/s1
InChIKeyDBPRQFOGZMRFRJ-GIOUXUJVSA-N
XLogP3.19
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-pyridin-3-ylcyclohexyl)butan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one (CID 11674721) is (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one is C[C@@H](C1CCC(c2cccnc2)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-pyridin-3-ylcyclohexyl)butan-1-one?
The InChIKey is DBPRQFOGZMRFRJ-GIOUXUJVSA-N. The full InChI is InChI=1S/C19H27F2N3O/c1-13(17(22)18(25)24-10-8-19(20,21)12-24)14-4-6-15(7-5-14)16-3-2-9-23-11-16/h2-3,9,11,13-15,17H,4-8,10,12,22H2,1H3/t13-,14?,15?,17-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one?
(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one has a molecular weight of 351.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-pyridin-3-ylcyclohexyl)butan-1-one is sourced from PubChem (CID 11674721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).