tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride

C73H97Cl2F3N18O10 — CID 163496870

About tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride

tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride (PubChem CID 163496870) has the molecular formula C73H97Cl2F3N18O10 and a molecular weight of 1514.59 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride
• PubChem CID: 163496870
• Molecular Formula: C73H97Cl2F3N18O10
• Molecular Weight: 1514.59 g/mol
• Exact Mass: 1512.70
• IUPAC Name: tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride
• SMILES: C.CN(C(=O)OC(C)(C)C)[C@H]1CCNC1.CN[C@H]1CCN(C(=O)c2ccc(N[C@@H](C)c3cnc4[nH]ccc4c3)nc2)C1.C[C@H](Nc1ccc(C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)cn1)c1cnc2[nH]ccc2c1.C[C@H](Nc1ccc(C(=O)O)cn1)c1cnc2[nH]ccc2c1.Cl.Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32N6O3.C20H24N6O.C15H14N4O2.C10H20N2O2.C2HF3O2.CH4.2ClH/c1-16(19-12-17-8-10-26-22(17)28-14-19)29-21-7-6-18(13-27-21)23(32)31-11-9-20(15-31)30(5)24(33)34-25(2,3)4;1-13(16-9-14-5-7-22-19(14)24-11-16)25-18-4-3-15(10-23-18)20(27)26-8-6-17(12-26)21-2;1-9(12-6-10-4-5-16-14(10)18-8-12)19-13-3-2-11(7-17-13)15(20)21;1-10(2,3)14-9(13)12(4)8-5-6-11-7-8;3-2(4,5)1(6)7;;;/h6-8,10,12-14,16,20H,9,11,15H2,1-5H3,(H,26,28)(H,27,29);3-5,7,9-11,13,17,21H,6,8,12H2,1-2H3,(H,22,24)(H,23,25);2-9H,1H3,(H,16,18)(H,17,19)(H,20,21);8,11H,5-7H2,1-4H3;(H,6,7);1H4;2*1H/t16-,20-;13-,17-;9-;8-;;;;/m0000..../s1
• InChIKey: BDFCDOQTSZDWRB-GASMNDPUSA-N
• XLogP: 12.93
• TPSA: 359.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1514.59
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride?

The IUPAC name of tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride (CID 163496870) is tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride.

What is the SMILES notation for tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride?

The canonical SMILES for tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride is C.CN(C(=O)OC(C)(C)C)[C@H]1CCNC1.CN[C@H]1CCN(C(=O)c2ccc(N[C@@H](C)c3cnc4[nH]ccc4c3)nc2)C1.C[C@H](Nc1ccc(C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)cn1)c1cnc2[nH]ccc2c1.C[C@H](Nc1ccc(C(=O)O)cn1)c1cnc2[nH]ccc2c1.Cl.Cl.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride?

The InChIKey is BDFCDOQTSZDWRB-GASMNDPUSA-N. The full InChI is InChI=1S/C25H32N6O3.C20H24N6O.C15H14N4O2.C10H20N2O2.C2HF3O2.CH4.2ClH/c1-16(19-12-17-8-10-26-22(17)28-14-19)29-21-7-6-18(13-27-21)23(32)31-11-9-20(15-31)30(5)24(33)34-25(2,3)4;1-13(16-9-14-5-7-22-19(14)24-11-16)25-18-4-3-15(10-23-18)20(27)26-8-6-17(12-26)21-2;1-9(12-6-10-4-5-16-14(10)18-8-12)19-13-3-2-11(7-17-13)15(20)21;1-10(2,3)14-9(13)12(4)8-5-6-11-7-8;3-2(4,5)1(6)7;;;/h6-8,10,12-14,16,20H,9,11,15H2,1-5H3,(H,26,28)(H,27,29);3-5,7,9-11,13,17,21H,6,8,12H2,1-2H3,(H,22,24)(H,23,25);2-9H,1H3,(H,16,18)(H,17,19)(H,20,21);8,11H,5-7H2,1-4H3;(H,6,7);1H4;2*1H/t16-,20-;13-,17-;9-;8-;;;;/m0000..../s1.

What are the key properties of tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride?

tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride has a molecular weight of 1514.59 g/mol, XLogP of 12.93, 15 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate;methane;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]-3-pyridinyl]methanone;6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;dihydrochloride is sourced from PubChem (CID 163496870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).