(2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one

C23H26FN3OS — CID 58678781

IUPAC(2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1
InChIInChI=1S/C23H26FN3OS/c1-3-14(2)21(25)23(28)27-12-6-9-20(27)22-26-19(13-29-22)17-10-11-18(24)16-8-5-4-7-15(16)17/h4-5,7-8,10-11,13-14,20-21H,3,6,9,12,25H2,1-2H3/t14-,20+,21+/m1/s1
InChIKeyUAJZUGOGFCKVJJ-OREJSRFESA-N
MW411.55 g/mol
LogP5.14
Rot. Bonds5

About (2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one

(2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one (PubChem CID 58678781) has the molecular formula C23H26FN3OS and a molecular weight of 411.55 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one
PubChem CID58678781
Molecular FormulaC23H26FN3OS
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name(2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1
InChIInChI=1S/C23H26FN3OS/c1-3-14(2)21(25)23(28)27-12-6-9-20(27)22-26-19(13-29-22)17-10-11-18(24)16-8-5-4-7-15(16)17/h4-5,7-8,10-11,13-14,20-21H,3,6,9,12,25H2,1-2H3/t14-,20+,21+/m1/s1
InChIKeyUAJZUGOGFCKVJJ-OREJSRFESA-N
XLogP5.14
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one?
The IUPAC name of (2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one (CID 58678781) is (2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for (2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one is CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1.
What is the InChIKey of (2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one?
The InChIKey is UAJZUGOGFCKVJJ-OREJSRFESA-N. The full InChI is InChI=1S/C23H26FN3OS/c1-3-14(2)21(25)23(28)27-12-6-9-20(27)22-26-19(13-29-22)17-10-11-18(24)16-8-5-4-7-15(16)17/h4-5,7-8,10-11,13-14,20-21H,3,6,9,12,25H2,1-2H3/t14-,20+,21+/m1/s1.
What are the key properties of (2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one?
(2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one has a molecular weight of 411.55 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 58678781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).