2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde

C59H71F3N14O8 — CID 158211909

About 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde

2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 158211909) has the molecular formula C59H71F3N14O8 and a molecular weight of 1161.30 g/mol. Its IUPAC name is 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158211909
• Molecular Formula: C59H71F3N14O8
• Molecular Weight: 1161.30 g/mol
• Exact Mass: 1160.55
• IUPAC Name: 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3c(Oc4ccc(C)cc4C(N)=O)ccnc32)cc1.Cc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C=C/CN(C)C)C4)c23)c(C(N)=O)c1.O=CC(F)(F)F
• InChI: InChI=1S/C32H37N7O4.C24H29N7O3.C2HF3O.CH4/c1-21-7-12-26(25(18-21)30(33)41)43-27-13-15-34-32-29(27)31(36-39(32)19-22-8-10-24(42-4)11-9-22)35-23-14-17-38(20-23)28(40)6-5-16-37(2)3;1-15-6-7-18(17(13-15)22(25)33)34-19-8-10-26-23-21(19)24(29-28-23)27-16-9-12-31(14-16)20(32)5-4-11-30(2)3;3-2(4,5)1-6;/h5-13,15,18,23H,14,16-17,19-20H2,1-4H3,(H2,33,41)(H,35,36);4-8,10,13,16H,9,11-12,14H2,1-3H3,(H2,25,33)(H2,26,27,28,29);1H;1H4/b6-5+;5-4+;;/t23-;16-;;/m11../s1
• InChIKey: GCEKGTMJXOZZFQ-MMNJTZBKSA-N
• XLogP: 7.49
• TPSA: 274.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.30
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde (CID 158211909) is 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde is C.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3c(Oc4ccc(C)cc4C(N)=O)ccnc32)cc1.Cc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C=C/CN(C)C)C4)c23)c(C(N)=O)c1.O=CC(F)(F)F.

What is the InChIKey of 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is GCEKGTMJXOZZFQ-MMNJTZBKSA-N. The full InChI is InChI=1S/C32H37N7O4.C24H29N7O3.C2HF3O.CH4/c1-21-7-12-26(25(18-21)30(33)41)43-27-13-15-34-32-29(27)31(36-39(32)19-22-8-10-24(42-4)11-9-22)35-23-14-17-38(20-23)28(40)6-5-16-37(2)3;1-15-6-7-18(17(13-15)22(25)33)34-19-8-10-26-23-21(19)24(29-28-23)27-16-9-12-31(14-16)20(32)5-4-11-30(2)3;3-2(4,5)1-6;/h5-13,15,18,23H,14,16-17,19-20H2,1-4H3,(H2,33,41)(H,35,36);4-8,10,13,16H,9,11-12,14H2,1-3H3,(H2,25,33)(H2,26,27,28,29);1H;1H4/b6-5+;5-4+;;/t23-;16-;;/m11../s1.

What are the key properties of 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde?

2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1161.30 g/mol, XLogP of 7.49, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-methylbenzamide;2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158211909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).