(2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide

C31H37Cl3N8O3 — CID 59087225

About (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide

(2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide (PubChem CID 59087225) has the molecular formula C31H37Cl3N8O3 and a molecular weight of 676.05 g/mol. Its IUPAC name is (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
• PubChem CID: 59087225
• Molecular Formula: C31H37Cl3N8O3
• Molecular Weight: 676.05 g/mol
• Exact Mass: 674.21
• IUPAC Name: (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
• SMILES: NC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4cc(Cl)nc(Cl)c4)cc3Cl)n[nH]2)CC1)C1CCCCC1
• InChI: InChI=1S/C31H37Cl3N8O3/c32-23-14-21(45-17-18-12-26(33)38-27(34)13-18)6-7-22(23)25-15-24(40-41-25)19-8-10-42(11-9-19)28(43)16-37-30(44)29(39-31(35)36)20-4-2-1-3-5-20/h6-7,12-15,19-20,29H,1-5,8-11,16-17H2,(H,37,44)(H,40,41)(H4,35,36,39)/t29-/m1/s1
• InChIKey: HQAMSKAUVNYYLS-GDLZYMKVSA-N
• XLogP: 5.06
• TPSA: 164.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.05
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?

The IUPAC name of (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide (CID 59087225) is (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide.

What is the SMILES notation for (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?

The canonical SMILES for (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide is NC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4cc(Cl)nc(Cl)c4)cc3Cl)n[nH]2)CC1)C1CCCCC1.

What is the InChIKey of (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?

The InChIKey is HQAMSKAUVNYYLS-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37Cl3N8O3/c32-23-14-21(45-17-18-12-26(33)38-27(34)13-18)6-7-22(23)25-15-24(40-41-25)19-8-10-42(11-9-19)28(43)16-37-30(44)29(39-31(35)36)20-4-2-1-3-5-20/h6-7,12-15,19-20,29H,1-5,8-11,16-17H2,(H,37,44)(H,40,41)(H4,35,36,39)/t29-/m1/s1.

What are the key properties of (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?

(2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide has a molecular weight of 676.05 g/mol, XLogP of 5.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide is sourced from PubChem (CID 59087225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).