2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide

C17H15F2N5OS — CID 151443100

IUPAC2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CN(c2nc(C(=O)Nc3cc(F)cc4cccnc34)cs2)C[C@H]1F
InChIInChI=1S/C17H15F2N5OS/c18-10-4-9-2-1-3-21-15(9)13(5-10)22-16(25)14-8-26-17(23-14)24-6-11(19)12(20)7-24/h1-5,8,11-12H,6-7,20H2,(H,22,25)/t11-,12+/m1/s1
InChIKeyPEYAHUJQFJEPHL-NEPJUHHUSA-N
MW375.40 g/mol
LogP2.57
Rot. Bonds3

About 2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide

2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide (PubChem CID 151443100) has the molecular formula C17H15F2N5OS and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide
PubChem CID151443100
Molecular FormulaC17H15F2N5OS
Molecular Weight375.40 g/mol
Exact Mass375.10
IUPAC Name2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CN(c2nc(C(=O)Nc3cc(F)cc4cccnc34)cs2)C[C@H]1F
InChIInChI=1S/C17H15F2N5OS/c18-10-4-9-2-1-3-21-15(9)13(5-10)22-16(25)14-8-26-17(23-14)24-6-11(19)12(20)7-24/h1-5,8,11-12H,6-7,20H2,(H,22,25)/t11-,12+/m1/s1
InChIKeyPEYAHUJQFJEPHL-NEPJUHHUSA-N
XLogP2.57
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide (CID 151443100) is 2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide is N[C@H]1CN(c2nc(C(=O)Nc3cc(F)cc4cccnc34)cs2)C[C@H]1F.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is PEYAHUJQFJEPHL-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H15F2N5OS/c18-10-4-9-2-1-3-21-15(9)13(5-10)22-16(25)14-8-26-17(23-14)24-6-11(19)12(20)7-24/h1-5,8,11-12H,6-7,20H2,(H,22,25)/t11-,12+/m1/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide?
2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 375.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(6-fluoroquinolin-8-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 151443100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).