N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide

C33H35ClN6O4 — CID 171490272

About N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide

N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide (PubChem CID 171490272) has the molecular formula C33H35ClN6O4 and a molecular weight of 615.13 g/mol. Its IUPAC name is N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide
• PubChem CID: 171490272
• Molecular Formula: C33H35ClN6O4
• Molecular Weight: 615.13 g/mol
• Exact Mass: 614.24
• IUPAC Name: N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide
• SMILES: COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNC[C@H]5CCO5)cn4)c3C)c2Cl)ccc1CN1CC(O)C1
• InChI: InChI=1S/C33H35ClN6O4/c1-20-25(4-3-5-27(20)38-32(42)29-8-6-21(15-37-29)14-35-16-24-11-13-44-24)31-30(34)26(10-12-36-31)28-9-7-22(33(39-28)43-2)17-40-18-23(41)19-40/h3-10,12,15,23-24,35,41H,11,13-14,16-19H2,1-2H3,(H,38,42)/t24-/m1/s1
• InChIKey: TWNBOHKPCKTOIE-XMMPIXPASA-N
• XLogP: 4.48
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.13
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide (CID 171490272) is N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNC[C@H]5CCO5)cn4)c3C)c2Cl)ccc1CN1CC(O)C1.

What is the InChIKey of N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide?

The InChIKey is TWNBOHKPCKTOIE-XMMPIXPASA-N. The full InChI is InChI=1S/C33H35ClN6O4/c1-20-25(4-3-5-27(20)38-32(42)29-8-6-21(15-37-29)14-35-16-24-11-13-44-24)31-30(34)26(10-12-36-31)28-9-7-22(33(39-28)43-2)17-40-18-23(41)19-40/h3-10,12,15,23-24,35,41H,11,13-14,16-19H2,1-2H3,(H,38,42)/t24-/m1/s1.

What are the key properties of N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide?

N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide has a molecular weight of 615.13 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-chloro-4-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 171490272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).