1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

C20H18ClF2N9OS — CID 134217590

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
SMILESCc1nc2c(N3CCC(F)(F)CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1
InChIInChI=1S/C20H18ClF2N9OS/c1-11-28-15-16(31-6-2-20(22,23)3-7-31)14(10-25-18(15)34-11)30-19(33)29-12-8-13(21)17(24-9-12)32-26-4-5-27-32/h4-5,8-10H,2-3,6-7H2,1H3,(H2,29,30,33)
InChIKeyVCSZKALEXNMUIS-UHFFFAOYSA-N
MW505.94 g/mol
LogP4.51
Rot. Bonds4

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (PubChem CID 134217590) has the molecular formula C20H18ClF2N9OS and a molecular weight of 505.94 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
PubChem CID134217590
Molecular FormulaC20H18ClF2N9OS
Molecular Weight505.94 g/mol
Exact Mass505.10
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
SMILESCc1nc2c(N3CCC(F)(F)CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1
InChIInChI=1S/C20H18ClF2N9OS/c1-11-28-15-16(31-6-2-20(22,23)3-7-31)14(10-25-18(15)34-11)30-19(33)29-12-8-13(21)17(24-9-12)32-26-4-5-27-32/h4-5,8-10H,2-3,6-7H2,1H3,(H2,29,30,33)
InChIKeyVCSZKALEXNMUIS-UHFFFAOYSA-N
XLogP4.51
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea with MolForge

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Related Compounds

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-[(dimethylamino)methyl]cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134217483
1-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]-3-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
CID 163499188
1-[3-chloro-4-(triazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
CID 134209029
1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 156772596
1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea
CID 156576861
1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134217611
1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-[1-(methoxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134217614
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574509
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576772
1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134209546
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea
CID 155202059
1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540249

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (CID 134217590) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is Cc1nc2c(N3CCC(F)(F)CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The InChIKey is VCSZKALEXNMUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N9OS/c1-11-28-15-16(31-6-2-20(22,23)3-7-31)14(10-25-18(15)34-11)30-19(33)29-12-8-13(21)17(24-9-12)32-26-4-5-27-32/h4-5,8-10H,2-3,6-7H2,1H3,(H2,29,30,33).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea has a molecular weight of 505.94 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is sourced from PubChem (CID 134217590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).