3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide

C26H22F3N5O — CID 140836892

IUPAC3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1
InChIInChI=1S/C26H22F3N5O/c27-18-8-15(7-17(11-18)26(31)35)14-1-2-23-22(12-14)25(34-5-3-21(30)4-6-34)24(33-32-23)16-9-19(28)13-20(29)10-16/h1-2,7-13,21H,3-6,30H2,(H2,31,35)
InChIKeyQBDNMAMLIGQNKI-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.41
Rot. Bonds4

About 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide

3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 140836892) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide
PubChem CID140836892
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1
InChIInChI=1S/C26H22F3N5O/c27-18-8-15(7-17(11-18)26(31)35)14-1-2-23-22(12-14)25(34-5-3-21(30)4-6-34)24(33-32-23)16-9-19(28)13-20(29)10-16/h1-2,7-13,21H,3-6,30H2,(H2,31,35)
InChIKeyQBDNMAMLIGQNKI-UHFFFAOYSA-N
XLogP4.41
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide (CID 140836892) is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide is NC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide?
The InChIKey is QBDNMAMLIGQNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O/c27-18-8-15(7-17(11-18)26(31)35)14-1-2-23-22(12-14)25(34-5-3-21(30)4-6-34)24(33-32-23)16-9-19(28)13-20(29)10-16/h1-2,7-13,21H,3-6,30H2,(H2,31,35).
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide?
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 477.49 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 140836892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).