lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate

C61H69BrCl4F4LiN9O15 — CID 159572713

About lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate

lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate (PubChem CID 159572713) has the molecular formula C61H69BrCl4F4LiN9O15 and a molecular weight of 1472.92 g/mol. Its IUPAC name is lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate
• PubChem CID: 159572713
• Molecular Formula: C61H69BrCl4F4LiN9O15
• Molecular Weight: 1472.92 g/mol
• Exact Mass: 1469.29
• IUPAC Name: lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate
• SMILES: BrC1COC1.COC(=O)c1c[nH]c2nccc(Cl)c12.COC(=O)c1cn(C2COC2)c2nccc(Cl)c12.NCC1(O)CCC(F)(F)CC1.O.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(C2COC2)c2nccc(Cl)c12.O=C(O)c1cn(C2COC2)c2nccc(Cl)c12.[Li+].[OH-]
• InChI: InChI=1S/C19H21ClF2N2O3.C12H11ClN2O3.C11H9ClN2O3.C9H7ClN2O2.C7H13F2NO.C3H5BrO.Li.2H2O/c20-14-2-8-23-17-16(14)13(9-24(17)12-10-27-11-12)15(25)1-3-18(26)4-6-19(21,22)7-5-18;1-17-12(16)8-4-15(7-5-18-6-7)11-10(8)9(13)2-3-14-11;12-8-1-2-13-10-9(8)7(11(15)16)3-14(10)6-4-17-5-6;1-14-9(13)5-4-12-8-7(5)6(10)2-3-11-8;8-7(9)3-1-6(11,5-10)2-4-7;4-3-1-5-2-3;;;/h2,8-9,12,26H,1,3-7,10-11H2;2-4,7H,5-6H2,1H3;1-3,6H,4-5H2,(H,15,16);2-4H,1H3,(H,11,12);11H,1-5,10H2;3H,1-2H2;;2*1H2/q;;;;;;+1;;/p-1
• InChIKey: IXRBUCQWJRLUAV-UHFFFAOYSA-M
• XLogP: 7.84
• TPSA: 354.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.92
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate?

The IUPAC name of lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate (CID 159572713) is lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate.

What is the SMILES notation for lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate?

The canonical SMILES for lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate is BrC1COC1.COC(=O)c1c[nH]c2nccc(Cl)c12.COC(=O)c1cn(C2COC2)c2nccc(Cl)c12.NCC1(O)CCC(F)(F)CC1.O.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(C2COC2)c2nccc(Cl)c12.O=C(O)c1cn(C2COC2)c2nccc(Cl)c12.[Li+].[OH-].

What is the InChIKey of lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate?

The InChIKey is IXRBUCQWJRLUAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21ClF2N2O3.C12H11ClN2O3.C11H9ClN2O3.C9H7ClN2O2.C7H13F2NO.C3H5BrO.Li.2H2O/c20-14-2-8-23-17-16(14)13(9-24(17)12-10-27-11-12)15(25)1-3-18(26)4-6-19(21,22)7-5-18;1-17-12(16)8-4-15(7-5-18-6-7)11-10(8)9(13)2-3-14-11;12-8-1-2-13-10-9(8)7(11(15)16)3-14(10)6-4-17-5-6;1-14-9(13)5-4-12-8-7(5)6(10)2-3-11-8;8-7(9)3-1-6(11,5-10)2-4-7;4-3-1-5-2-3;;;/h2,8-9,12,26H,1,3-7,10-11H2;2-4,7H,5-6H2,1H3;1-3,6H,4-5H2,(H,15,16);2-4H,1H3,(H,11,12);11H,1-5,10H2;3H,1-2H2;;2*1H2/q;;;;;;+1;;/p-1.

What are the key properties of lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate?

lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate has a molecular weight of 1472.92 g/mol, XLogP of 7.84, 11 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;3-bromooxetane;4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;methyl 4-chloro-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 159572713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).