1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide

C42H46ClN7O5 — CID 164566356

About 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide

1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide (PubChem CID 164566356) has the molecular formula C42H46ClN7O5 and a molecular weight of 764.33 g/mol. Its IUPAC name is 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide
• PubChem CID: 164566356
• Molecular Formula: C42H46ClN7O5
• Molecular Weight: 764.33 g/mol
• Exact Mass: 763.32
• IUPAC Name: 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide
• SMILES: COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC(C)(C(=O)NC7CC7)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C42H46ClN7O5/c1-42(41(52)47-26-12-13-26)23-49(24-42)22-25-11-15-34(48-40(25)55-4)31-9-5-8-30(39(31)43)29-7-6-10-35-32(29)21-45-50(35)28-17-36(53-2)33(37(18-28)54-3)20-44-19-27-14-16-38(51)46-27/h5-11,15,17-18,21,26-27,44H,12-14,16,19-20,22-24H2,1-4H3,(H,46,51)(H,47,52)/t27-/m0/s1
• InChIKey: MQMPTXVPGPQXJP-MHZLTWQESA-N
• XLogP: 5.90
• TPSA: 131.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.33
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide?

The IUPAC name of 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide (CID 164566356) is 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide.

What is the SMILES notation for 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide?

The canonical SMILES for 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide is COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC(C)(C(=O)NC7CC7)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide?

The InChIKey is MQMPTXVPGPQXJP-MHZLTWQESA-N. The full InChI is InChI=1S/C42H46ClN7O5/c1-42(41(52)47-26-12-13-26)23-49(24-42)22-25-11-15-34(48-40(25)55-4)31-9-5-8-30(39(31)43)29-7-6-10-35-32(29)21-45-50(35)28-17-36(53-2)33(37(18-28)54-3)20-44-19-27-14-16-38(51)46-27/h5-11,15,17-18,21,26-27,44H,12-14,16,19-20,22-24H2,1-4H3,(H,46,51)(H,47,52)/t27-/m0/s1.

What are the key properties of 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide?

1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide has a molecular weight of 764.33 g/mol, XLogP of 5.90, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide is sourced from PubChem (CID 164566356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).