2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde

C17H23FN4OS — CID 171489001

IUPAC2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde
SMILESCNCCC1=C(C=O)SC(c2ccc(N3CCCC3)nc2F)N1C
InChIInChI=1S/C17H23FN4OS/c1-19-8-7-13-14(11-23)24-17(21(13)2)12-5-6-15(20-16(12)18)22-9-3-4-10-22/h5-6,11,17,19H,3-4,7-10H2,1-2H3
InChIKeyJWFHDDZLFKYINZ-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.52
Rot. Bonds6

About 2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde

2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde (PubChem CID 171489001) has the molecular formula C17H23FN4OS and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde
PubChem CID171489001
Molecular FormulaC17H23FN4OS
Molecular Weight350.46 g/mol
Exact Mass350.16
IUPAC Name2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde
SMILESCNCCC1=C(C=O)SC(c2ccc(N3CCCC3)nc2F)N1C
InChIInChI=1S/C17H23FN4OS/c1-19-8-7-13-14(11-23)24-17(21(13)2)12-5-6-15(20-16(12)18)22-9-3-4-10-22/h5-6,11,17,19H,3-4,7-10H2,1-2H3
InChIKeyJWFHDDZLFKYINZ-UHFFFAOYSA-N
XLogP2.52
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiolan-3-amine
CID 75484269
(2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine
CID 145365386
5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydro-1H-pyridin-6-one
CID 166475100
5-[(1E,4Z,7Z)-4-amino-5-fluorocycloocta-1,4,7-trien-1-yl]-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475243
(1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine
CID 167073656
5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171488975
(E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial
CID 171488976
methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate
CID 171488993
(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
CID 171489000
2-(2-Fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171489023
(E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial
CID 171489028
(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
CID 171489029

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde (CID 171489001) is 2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde is CNCCC1=C(C=O)SC(c2ccc(N3CCCC3)nc2F)N1C.
What is the InChIKey of 2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde?
The InChIKey is JWFHDDZLFKYINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4OS/c1-19-8-7-13-14(11-23)24-17(21(13)2)12-5-6-15(20-16(12)18)22-9-3-4-10-22/h5-6,11,17,19H,3-4,7-10H2,1-2H3.
What are the key properties of 2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde?
2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde has a molecular weight of 350.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 171489001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).