(E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane

C20H25F2N5OS2 — CID 171489009

IUPAC(E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane
SMILESCF.CN1C2=C(SC1c1ccc(N3CCCC3)nc1F)C(=O)N(/C(C=S)=C/N)CC2
InChIInChI=1S/C19H22FN5OS2.CH3F/c1-23-14-6-9-25(12(10-21)11-27)18(26)16(14)28-19(23)13-4-5-15(22-17(13)20)24-7-2-3-8-24;1-2/h4-5,10-11,19H,2-3,6-9,21H2,1H3;1H3/b12-10+;
InChIKeyXLTMQPWJSDNUQN-VHPXAQPISA-N
MW453.58 g/mol
LogP3.33
Rot. Bonds4

About (E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane

(E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane (PubChem CID 171489009) has the molecular formula C20H25F2N5OS2 and a molecular weight of 453.58 g/mol. Its IUPAC name is (E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane.

Molecular Properties

Compound Name(E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane
PubChem CID171489009
Molecular FormulaC20H25F2N5OS2
Molecular Weight453.58 g/mol
Exact Mass453.15
IUPAC Name(E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane
SMILESCF.CN1C2=C(SC1c1ccc(N3CCCC3)nc1F)C(=O)N(/C(C=S)=C/N)CC2
InChIInChI=1S/C19H22FN5OS2.CH3F/c1-23-14-6-9-25(12(10-21)11-27)18(26)16(14)28-19(23)13-4-5-15(22-17(13)20)24-7-2-3-8-24;1-2/h4-5,10-11,19H,2-3,6-9,21H2,1H3;1H3/b12-10+;
InChIKeyXLTMQPWJSDNUQN-VHPXAQPISA-N
XLogP3.33
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 134502920
5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydro-1H-pyridin-6-one
CID 166475100
5-(3-amino-2-fluorophenyl)-1-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475103
5-(3-Amino-4-fluorophenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475193
1-(3-Amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one
CID 166475226
5-(3-Amino-4-fluorophenyl)-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475236
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
(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile
CID 166475255
4-Amino-1-(3-amino-2-fluorophenyl)-5-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydropyridin-6-one
CID 166475264
5-(3-Amino-4-fluorophenyl)-2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475276
(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
2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4,9-dimethylidene-6,7-dihydro-5H-1,3,7-thiadiazonin-8-one
CID 169560432

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane?
The IUPAC name of (E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane (CID 171489009) is (E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane.
What is the SMILES notation for (E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane?
The canonical SMILES for (E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane is CF.CN1C2=C(SC1c1ccc(N3CCCC3)nc1F)C(=O)N(/C(C=S)=C/N)CC2.
What is the InChIKey of (E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane?
The InChIKey is XLTMQPWJSDNUQN-VHPXAQPISA-N. The full InChI is InChI=1S/C19H22FN5OS2.CH3F/c1-23-14-6-9-25(12(10-21)11-27)18(26)16(14)28-19(23)13-4-5-15(22-17(13)20)24-7-2-3-8-24;1-2/h4-5,10-11,19H,2-3,6-9,21H2,1H3;1H3/b12-10+;.
What are the key properties of (E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane?
(E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane has a molecular weight of 453.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial;fluoromethane is sourced from PubChem (CID 171489009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).