7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C103H114IN22O13- — CID 157180995

About 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 157180995) has the molecular formula C103H114IN22O13- and a molecular weight of 1995.09 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 157180995
• Molecular Formula: C103H114IN22O13-
• Molecular Weight: 1995.09 g/mol
• Exact Mass: 1993.80
• IUPAC Name: 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC(=O)N(C5CCOCC5)C4)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@H]4CC(=O)N(C5CCOCC5)C4)c4ncccc34)nc12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC(=O)N(C4CCOCC4)C3)c3ncccc23)nc2c(C(=O)O)cnn12.CO[C@H]1CC[C@@H]1C[I-]N
• InChI: InChI=1S/2C33H35N7O4.C31H31N7O4.C6H13INO/c2*1-3-44-33(42)26-18-35-40-29(37(2)19-22-8-5-4-6-9-22)17-28(36-32(26)40)27-21-39(31-25(27)10-7-13-34-31)24-16-30(41)38(20-24)23-11-14-43-15-12-23;1-35(17-20-6-3-2-4-7-20)27-15-26(34-30-24(31(40)41)16-33-38(27)30)25-19-37(29-23(25)8-5-11-32-29)22-14-28(39)36(18-22)21-9-12-42-13-10-21;1-9-6-3-2-5(6)4-7-8/h2*4-10,13,17-18,21,23-24H,3,11-12,14-16,19-20H2,1-2H3;2-8,11,15-16,19,21-22H,9-10,12-14,17-18H2,1H3,(H,40,41);5-6H,2-4,8H2,1H3/q;;;-1/t2*24-;22-;5-,6+/m1011/s1
• InChIKey: KQVSKIRFRWYQOI-QITQHPRRSA-N
• XLogP: 10.43
• TPSA: 367.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1995.09
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 157180995) is 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC(=O)N(C5CCOCC5)C4)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@H]4CC(=O)N(C5CCOCC5)C4)c4ncccc34)nc12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC(=O)N(C4CCOCC4)C3)c3ncccc23)nc2c(C(=O)O)cnn12.CO[C@H]1CC[C@@H]1C[I-]N.

What is the InChIKey of 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is KQVSKIRFRWYQOI-QITQHPRRSA-N. The full InChI is InChI=1S/2C33H35N7O4.C31H31N7O4.C6H13INO/c2*1-3-44-33(42)26-18-35-40-29(37(2)19-22-8-5-4-6-9-22)17-28(36-32(26)40)27-21-39(31-25(27)10-7-13-34-31)24-16-30(41)38(20-24)23-11-14-43-15-12-23;1-35(17-20-6-3-2-4-7-20)27-15-26(34-30-24(31(40)41)16-33-38(27)30)25-19-37(29-23(25)8-5-11-32-29)22-14-28(39)36(18-22)21-9-12-42-13-10-21;1-9-6-3-2-5(6)4-7-8/h2*4-10,13,17-18,21,23-24H,3,11-12,14-16,19-20H2,1-2H3;2-8,11,15-16,19,21-22H,9-10,12-14,17-18H2,1H3,(H,40,41);5-6H,2-4,8H2,1H3/q;;;-1/t2*24-;22-;5-,6+/m1011/s1.

What are the key properties of 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 1995.09 g/mol, XLogP of 10.43, 26 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 157180995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).