1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

C20H18ClFN6OS — CID 10151464

IUPAC1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1cc(NNC(=O)Nc2cc(-c3ccc(F)cc3)c(Cl)s2)nc2c1c(C)nn2C
InChIInChI=1S/C20H18ClFN6OS/c1-10-8-15(23-19-17(10)11(2)27-28(19)3)25-26-20(29)24-16-9-14(18(21)30-16)12-4-6-13(22)7-5-12/h4-9H,1-3H3,(H,23,25)(H2,24,26,29)
InChIKeyCRIXQYGWVQYPBA-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.25
Rot. Bonds4

About 1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (PubChem CID 10151464) has the molecular formula C20H18ClFN6OS and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

Molecular Properties

Compound Name1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
PubChem CID10151464
Molecular FormulaC20H18ClFN6OS
Molecular Weight444.92 g/mol
Exact Mass444.09
IUPAC Name1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1cc(NNC(=O)Nc2cc(-c3ccc(F)cc3)c(Cl)s2)nc2c1c(C)nn2C
InChIInChI=1S/C20H18ClFN6OS/c1-10-8-15(23-19-17(10)11(2)27-28(19)3)25-26-20(29)24-16-9-14(18(21)30-16)12-4-6-13(22)7-5-12/h4-9H,1-3H3,(H,23,25)(H2,24,26,29)
InChIKeyCRIXQYGWVQYPBA-UHFFFAOYSA-N
XLogP5.25
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The IUPAC name of 1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (CID 10151464) is 1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.
What is the SMILES notation for 1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The canonical SMILES for 1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is Cc1cc(NNC(=O)Nc2cc(-c3ccc(F)cc3)c(Cl)s2)nc2c1c(C)nn2C.
What is the InChIKey of 1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The InChIKey is CRIXQYGWVQYPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6OS/c1-10-8-15(23-19-17(10)11(2)27-28(19)3)25-26-20(29)24-16-9-14(18(21)30-16)12-4-6-13(22)7-5-12/h4-9H,1-3H3,(H,23,25)(H2,24,26,29).
What are the key properties of 1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea has a molecular weight of 444.92 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(4-fluorophenyl)thiophen-2-yl]-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is sourced from PubChem (CID 10151464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).