1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea

C28H24FN7O2S — CID 70685579

IUPAC1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESCN1CCC(n2cc(-c3cnc(N)c4c(-c5ccc(NC(=O)Nc6cccc(F)c6)cc5)csc34)cn2)C1=O
InChIInChI=1S/C28H24FN7O2S/c1-35-10-9-23(27(35)37)36-14-17(12-32-36)21-13-31-26(30)24-22(15-39-25(21)24)16-5-7-19(8-6-16)33-28(38)34-20-4-2-3-18(29)11-20/h2-8,11-15,23H,9-10H2,1H3,(H2,30,31)(H2,33,34,38)
InChIKeyQVKHNBHYHIHMIH-UHFFFAOYSA-N
MW541.61 g/mol
LogP5.60
Rot. Bonds5

About 1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea

1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 70685579) has the molecular formula C28H24FN7O2S and a molecular weight of 541.61 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
PubChem CID70685579
Molecular FormulaC28H24FN7O2S
Molecular Weight541.61 g/mol
Exact Mass541.17
IUPAC Name1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESCN1CCC(n2cc(-c3cnc(N)c4c(-c5ccc(NC(=O)Nc6cccc(F)c6)cc5)csc34)cn2)C1=O
InChIInChI=1S/C28H24FN7O2S/c1-35-10-9-23(27(35)37)36-14-17(12-32-36)21-13-31-26(30)24-22(15-39-25(21)24)16-5-7-19(8-6-16)33-28(38)34-20-4-2-3-18(29)11-20/h2-8,11-15,23H,9-10H2,1H3,(H2,30,31)(H2,33,34,38)
InChIKeyQVKHNBHYHIHMIH-UHFFFAOYSA-N
XLogP5.60
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea (CID 70685579) is 1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea is CN1CCC(n2cc(-c3cnc(N)c4c(-c5ccc(NC(=O)Nc6cccc(F)c6)cc5)csc34)cn2)C1=O.
What is the InChIKey of 1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is QVKHNBHYHIHMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O2S/c1-35-10-9-23(27(35)37)36-14-17(12-32-36)21-13-31-26(30)24-22(15-39-25(21)24)16-5-7-19(8-6-16)33-28(38)34-20-4-2-3-18(29)11-20/h2-8,11-15,23H,9-10H2,1H3,(H2,30,31)(H2,33,34,38).
What are the key properties of 1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 541.61 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 70685579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).