N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide

C30H31ClN6O2 — CID 164603453

About N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide

N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide (PubChem CID 164603453) has the molecular formula C30H31ClN6O2 and a molecular weight of 543.07 g/mol. Its IUPAC name is N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide
• PubChem CID: 164603453
• Molecular Formula: C30H31ClN6O2
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.22
• IUPAC Name: N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide
• SMILES: CN(C)C(=O)[C@H]1N([C@@H]2Cc3cccc(Cl)c3[C@H]2NC(=O)c2ccc(-c3ccnc4[nH]ccc34)cn2)CC1(C)C
• InChI: InChI=1S/C30H31ClN6O2/c1-30(2)16-37(26(30)29(39)36(3)4)23-14-17-6-5-7-21(31)24(17)25(23)35-28(38)22-9-8-18(15-34-22)19-10-12-32-27-20(19)11-13-33-27/h5-13,15,23,25-26H,14,16H2,1-4H3,(H,32,33)(H,35,38)/t23-,25+,26-/m1/s1
• InChIKey: ONNRRTBPFSMCGM-DMTNHVFBSA-N
• XLogP: 4.47
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide?

The IUPAC name of N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide (CID 164603453) is N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide is CN(C)C(=O)[C@H]1N([C@@H]2Cc3cccc(Cl)c3[C@H]2NC(=O)c2ccc(-c3ccnc4[nH]ccc34)cn2)CC1(C)C.

What is the InChIKey of N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide?

The InChIKey is ONNRRTBPFSMCGM-DMTNHVFBSA-N. The full InChI is InChI=1S/C30H31ClN6O2/c1-30(2)16-37(26(30)29(39)36(3)4)23-14-17-6-5-7-21(31)24(17)25(23)35-28(38)22-9-8-18(15-34-22)19-10-12-32-27-20(19)11-13-33-27/h5-13,15,23,25-26H,14,16H2,1-4H3,(H,32,33)(H,35,38)/t23-,25+,26-/m1/s1.

What are the key properties of N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide?

N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide has a molecular weight of 543.07 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-7-chloro-2-[(2S)-2-(dimethylcarbamoyl)-3,3-dimethylazetidin-1-yl]-2,3-dihydro-1H-inden-1-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 164603453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).