1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea

C20H19F2N7OS — CID 142682123

IUPAC1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESCN(c1ccc2nc(NC(=O)NCCCn3cccn3)sc2n1)c1ccc(F)cc1F
InChIInChI=1S/C20H19F2N7OS/c1-28(16-6-4-13(21)12-14(16)22)17-7-5-15-18(26-17)31-20(25-15)27-19(30)23-8-2-10-29-11-3-9-24-29/h3-7,9,11-12H,2,8,10H2,1H3,(H2,23,25,27,30)
InChIKeyKOMDBOIDQOHMJH-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.15
Rot. Bonds7

About 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea

1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 142682123) has the molecular formula C20H19F2N7OS and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID142682123
Molecular FormulaC20H19F2N7OS
Molecular Weight443.48 g/mol
Exact Mass443.13
IUPAC Name1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESCN(c1ccc2nc(NC(=O)NCCCn3cccn3)sc2n1)c1ccc(F)cc1F
InChIInChI=1S/C20H19F2N7OS/c1-28(16-6-4-13(21)12-14(16)22)17-7-5-15-18(26-17)31-20(25-15)27-19(30)23-8-2-10-29-11-3-9-24-29/h3-7,9,11-12H,2,8,10H2,1H3,(H2,23,25,27,30)
InChIKeyKOMDBOIDQOHMJH-UHFFFAOYSA-N
XLogP4.15
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 142682089
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]urea
CID 142682180
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]urea
CID 142682139
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea
CID 142681980
(4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
CID 142682017
1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea
CID 142682011
1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47199081
1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea
CID 142682136
2-bromo-5-fluoro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393425
4-fluoro-N-(3-pyrazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 37394280
1-(5-fluoro-2-pyridinyl)-3-(2-pyrazol-1-ylethyl)urea
CID 99599215
1-(3-methyl-4-pyridinyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 75438221

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea (CID 142682123) is 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea is CN(c1ccc2nc(NC(=O)NCCCn3cccn3)sc2n1)c1ccc(F)cc1F.
What is the InChIKey of 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is KOMDBOIDQOHMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7OS/c1-28(16-6-4-13(21)12-14(16)22)17-7-5-15-18(26-17)31-20(25-15)27-19(30)23-8-2-10-29-11-3-9-24-29/h3-7,9,11-12H,2,8,10H2,1H3,(H2,23,25,27,30).
What are the key properties of 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea?
1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 443.48 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 142682123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).