N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide

C28H36ClFN6O2 — CID 174139222

About N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide

N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide (PubChem CID 174139222) has the molecular formula C28H36ClFN6O2 and a molecular weight of 543.09 g/mol. Its IUPAC name is N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide.

Molecular Properties

• Compound Name: N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide
• PubChem CID: 174139222
• Molecular Formula: C28H36ClFN6O2
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.26
• IUPAC Name: N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide
• SMILES: CC(C)CC1C=CC=NC1N=C(c1cc(Cl)c(C2=C(O)CCC=C2F)nc1NC=O)N1CCN(C)CC1C
• InChI: InChI=1S/C28H36ClFN6O2/c1-17(2)13-19-7-6-10-31-26(19)34-28(36-12-11-35(4)15-18(36)3)20-14-21(29)25(33-27(20)32-16-37)24-22(30)8-5-9-23(24)38/h6-8,10,14,16-19,26,38H,5,9,11-13,15H2,1-4H3,(H,32,33,37)
• InChIKey: RKFUJLHCFZJMCS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide?

The IUPAC name of N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide (CID 174139222) is N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide.

What is the SMILES notation for N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide?

The canonical SMILES for N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide is CC(C)CC1C=CC=NC1N=C(c1cc(Cl)c(C2=C(O)CCC=C2F)nc1NC=O)N1CCN(C)CC1C.

What is the InChIKey of N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide?

The InChIKey is RKFUJLHCFZJMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN6O2/c1-17(2)13-19-7-6-10-31-26(19)34-28(36-12-11-35(4)15-18(36)3)20-14-21(29)25(33-27(20)32-16-37)24-22(30)8-5-9-23(24)38/h6-8,10,14,16-19,26,38H,5,9,11-13,15H2,1-4H3,(H,32,33,37).

What are the key properties of N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide?

N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide has a molecular weight of 543.09 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-3-[C-(2,4-dimethylpiperazin-1-yl)-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]carbonimidoyl]-6-(6-fluoro-2-hydroxycyclohexa-1,5-dien-1-yl)-2-pyridinyl]formamide is sourced from PubChem (CID 174139222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).