4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H29ClF3N7O3 — CID 144510191

About 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 144510191) has the molecular formula C29H29ClF3N7O3 and a molecular weight of 616.04 g/mol. Its IUPAC name is 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 144510191
• Molecular Formula: C29H29ClF3N7O3
• Molecular Weight: 616.04 g/mol
• Exact Mass: 615.20
• IUPAC Name: 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: [H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc(Cl)c1NC1CCCN(C(=O)C2(C)COC2)C1
• InChI: InChI=1S/C29H29ClF3N7O3/c1-28(14-43-15-28)27(42)40-10-2-3-19(13-40)38-24-20(30)12-37-25(35)22(24)23(34)16-4-6-17(7-5-16)26(41)39-21-11-18(8-9-36-21)29(31,32)33/h4-9,11-12,19,34H,2-3,10,13-15H2,1H3,(H3,35,37,38)(H,36,39,41)/b34-23+
• InChIKey: PSPUCQBBFLYRHD-PPFNPFNJSA-N
• XLogP: 4.84
• TPSA: 146.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.04
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 144510191) is 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is [H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc(Cl)c1NC1CCCN(C(=O)C2(C)COC2)C1.

What is the InChIKey of 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is PSPUCQBBFLYRHD-PPFNPFNJSA-N. The full InChI is InChI=1S/C29H29ClF3N7O3/c1-28(14-43-15-28)27(42)40-10-2-3-19(13-40)38-24-20(30)12-37-25(35)22(24)23(34)16-4-6-17(7-5-16)26(41)39-21-11-18(8-9-36-21)29(31,32)33/h4-9,11-12,19,34H,2-3,10,13-15H2,1H3,(H3,35,37,38)(H,36,39,41)/b34-23+.

What are the key properties of 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 616.04 g/mol, XLogP of 4.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 144510191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).