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VCSZKALEXNMUIS-UHFFFAOYSA-N

C20H18ClF2N9OS — CID 134217590

Data last refreshed: (MolForge compound catalog, from PubChem)

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 VCSZKALEXNMUIS-UHFFFAOYSA-N

VCSZKALEXNMUIS-UHFFFAOYSA-N (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 NameVCSZKALEXNMUIS-UHFFFAOYSA-N
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

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Frequently Asked Questions

What is the IUPAC name of VCSZKALEXNMUIS-UHFFFAOYSA-N?
The IUPAC name of VCSZKALEXNMUIS-UHFFFAOYSA-N (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 VCSZKALEXNMUIS-UHFFFAOYSA-N?
The canonical SMILES for VCSZKALEXNMUIS-UHFFFAOYSA-N is Cc1nc2c(N3CCC(F)(F)CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1.
What is the InChIKey of VCSZKALEXNMUIS-UHFFFAOYSA-N?
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 VCSZKALEXNMUIS-UHFFFAOYSA-N?
VCSZKALEXNMUIS-UHFFFAOYSA-N 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 VCSZKALEXNMUIS-UHFFFAOYSA-N is sourced from PubChem (CID 134217590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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