N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide

C34H35Cl2FN6O3 — CID 171489897

About N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide

N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide (PubChem CID 171489897) has the molecular formula C34H35Cl2FN6O3 and a molecular weight of 665.60 g/mol. Its IUPAC name is N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide
• PubChem CID: 171489897
• Molecular Formula: C34H35Cl2FN6O3
• Molecular Weight: 665.60 g/mol
• Exact Mass: 664.21
• IUPAC Name: N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNCCCF)cn4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C34H35Cl2FN6O3/c1-46-29-16-22(7-8-23(29)19-39-20-24-9-11-30(44)42-24)33-32(36)26(12-15-40-33)25-4-2-5-27(31(25)35)43-34(45)28-10-6-21(18-41-28)17-38-14-3-13-37/h2,4-8,10,12,15-16,18,24,38-39H,3,9,11,13-14,17,19-20H2,1H3,(H,42,44)(H,43,45)/t24-/m1/s1
• InChIKey: YQBDJGKRGSYSNA-XMMPIXPASA-N
• XLogP: 6.20
• TPSA: 117.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.60
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide (CID 171489897) is N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide is COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNCCCF)cn4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide?

The InChIKey is YQBDJGKRGSYSNA-XMMPIXPASA-N. The full InChI is InChI=1S/C34H35Cl2FN6O3/c1-46-29-16-22(7-8-23(29)19-39-20-24-9-11-30(44)42-24)33-32(36)26(12-15-40-33)25-4-2-5-27(31(25)35)43-34(45)28-10-6-21(18-41-28)17-38-14-3-13-37/h2,4-8,10,12,15-16,18,24,38-39H,3,9,11,13-14,17,19-20H2,1H3,(H,42,44)(H,43,45)/t24-/m1/s1.

What are the key properties of N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide?

N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide has a molecular weight of 665.60 g/mol, XLogP of 6.20, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 171489897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).