3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide

C29H26Cl2FN5O2 — CID 134168290

IUPAC3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)c(N4CCC(NC5COC5)CC4)c3c2)c1
InChIInChI=1S/C29H26Cl2FN5O2/c30-20-8-18(9-21(31)13-20)27-28(37-5-3-23(4-6-37)34-24-14-39-15-24)25-12-16(1-2-26(25)35-36-27)17-7-19(29(33)38)11-22(32)10-17/h1-2,7-13,23-24,34H,3-6,14-15H2,(H2,33,38)
InChIKeySXUUOQSFDPDKMM-UHFFFAOYSA-N
MW566.46 g/mol
LogP5.47
Rot. Bonds6

About 3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide

3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 134168290) has the molecular formula C29H26Cl2FN5O2 and a molecular weight of 566.46 g/mol. Its IUPAC name is 3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
PubChem CID134168290
Molecular FormulaC29H26Cl2FN5O2
Molecular Weight566.46 g/mol
Exact Mass565.14
IUPAC Name3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)c(N4CCC(NC5COC5)CC4)c3c2)c1
InChIInChI=1S/C29H26Cl2FN5O2/c30-20-8-18(9-21(31)13-20)27-28(37-5-3-23(4-6-37)34-24-14-39-15-24)25-12-16(1-2-26(25)35-36-27)17-7-19(29(33)38)11-22(32)10-17/h1-2,7-13,23-24,34H,3-6,14-15H2,(H2,33,38)
InChIKeySXUUOQSFDPDKMM-UHFFFAOYSA-N
XLogP5.47
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
The IUPAC name of 3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide (CID 134168290) is 3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide is NC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)c(N4CCC(NC5COC5)CC4)c3c2)c1.
What is the InChIKey of 3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
The InChIKey is SXUUOQSFDPDKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN5O2/c30-20-8-18(9-21(31)13-20)27-28(37-5-3-23(4-6-37)34-24-14-39-15-24)25-12-16(1-2-26(25)35-36-27)17-7-19(29(33)38)11-22(32)10-17/h1-2,7-13,23-24,34H,3-6,14-15H2,(H2,33,38).
What are the key properties of 3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 566.46 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 134168290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).