2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C30H28FN5O2S — CID 155415167

IUPAC2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3cc4c(cn3)CN(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4=O)cc2)CC1
InChIInChI=1S/C30H28FN5O2S/c1-35-12-9-20(10-13-35)19-5-7-21(8-6-19)26-16-25-23(17-33-26)18-36(29(25)38)27(22-3-2-4-24(31)15-22)28(37)34-30-32-11-14-39-30/h2-8,11,14-17,20,27H,9-10,12-13,18H2,1H3,(H,32,34,37)
InChIKeyMFYJUPDYYISISG-UHFFFAOYSA-N
MW541.65 g/mol
LogP5.49
Rot. Bonds6

About 2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 155415167) has the molecular formula C30H28FN5O2S and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID155415167
Molecular FormulaC30H28FN5O2S
Molecular Weight541.65 g/mol
Exact Mass541.19
IUPAC Name2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3cc4c(cn3)CN(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4=O)cc2)CC1
InChIInChI=1S/C30H28FN5O2S/c1-35-12-9-20(10-13-35)19-5-7-21(8-6-19)26-16-25-23(17-33-26)18-36(29(25)38)27(22-3-2-4-24(31)15-22)28(37)34-30-32-11-14-39-30/h2-8,11,14-17,20,27H,9-10,12-13,18H2,1H3,(H,32,34,37)
InChIKeyMFYJUPDYYISISG-UHFFFAOYSA-N
XLogP5.49
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 155415167) is 2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide is CN1CCC(c2ccc(-c3cc4c(cn3)CN(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4=O)cc2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is MFYJUPDYYISISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2S/c1-35-12-9-20(10-13-35)19-5-7-21(8-6-19)26-16-25-23(17-33-26)18-36(29(25)38)27(22-3-2-4-24(31)15-22)28(37)34-30-32-11-14-39-30/h2-8,11,14-17,20,27H,9-10,12-13,18H2,1H3,(H,32,34,37).
What are the key properties of 2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 155415167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).