(2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

C19H21ClFN3O — CID 44561011

IUPAC(2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@@H](c1ccc(-c2ccncc2Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H21ClFN3O/c1-12(18(22)19(25)24-9-7-15(21)11-24)13-2-4-14(5-3-13)16-6-8-23-10-17(16)20/h2-6,8,10,12,15,18H,7,9,11,22H2,1H3/t12-,15-,18-/m0/s1
InChIKeyXWKBMXDFQAXMDP-QITLCBANSA-N
MW361.85 g/mol
LogP3.40
Rot. Bonds4

About (2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

(2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (PubChem CID 44561011) has the molecular formula C19H21ClFN3O and a molecular weight of 361.85 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
PubChem CID44561011
Molecular FormulaC19H21ClFN3O
Molecular Weight361.85 g/mol
Exact Mass361.14
IUPAC Name(2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@@H](c1ccc(-c2ccncc2Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H21ClFN3O/c1-12(18(22)19(25)24-9-7-15(21)11-24)13-2-4-14(5-3-13)16-6-8-23-10-17(16)20/h2-6,8,10,12,15,18H,7,9,11,22H2,1H3/t12-,15-,18-/m0/s1
InChIKeyXWKBMXDFQAXMDP-QITLCBANSA-N
XLogP3.40
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.40
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-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (CID 44561011) is (2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is C[C@@H](c1ccc(-c2ccncc2Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The InChIKey is XWKBMXDFQAXMDP-QITLCBANSA-N. The full InChI is InChI=1S/C19H21ClFN3O/c1-12(18(22)19(25)24-9-7-15(21)11-24)13-2-4-14(5-3-13)16-6-8-23-10-17(16)20/h2-6,8,10,12,15,18H,7,9,11,22H2,1H3/t12-,15-,18-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
(2S,3S)-2-amino-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one has a molecular weight of 361.85 g/mol, XLogP of 3.40, 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-3-[4-(3-chloro-4-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 44561011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).