3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid

C48H53ClN14O3 — CID 136622023

About 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid

3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid (PubChem CID 136622023) has the molecular formula C48H53ClN14O3 and a molecular weight of 909.50 g/mol. Its IUPAC name is 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid
• PubChem CID: 136622023
• Molecular Formula: C48H53ClN14O3
• Molecular Weight: 909.50 g/mol
• Exact Mass: 908.41
• IUPAC Name: 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid
• SMILES: NC(=O)c1cn(Cc2ccccc2)nc1-c1c[nH]c2ncc(C3CC3)c(N3CCC[C@@H](N)C3)c12.Nc1c[nH]c2ncc(Cl)c(N3CC[C@@H](N)C3)c12.O=C(O)c1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C26H29N7O.C11H14ClN5.C11H10N2O2/c27-18-7-4-10-32(14-18)24-19(17-8-9-17)11-29-26-22(24)20(12-30-26)23-21(25(28)34)15-33(31-23)13-16-5-2-1-3-6-16;12-7-3-15-11-9(8(14)4-16-11)10(7)17-2-1-6(13)5-17;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-3,5-6,11-12,15,17-18H,4,7-10,13-14,27H2,(H2,28,34)(H,29,30);3-4,6H,1-2,5,13-14H2,(H,15,16);1-6,8H,7H2,(H,14,15)/t18-;6-;/m11./s1
• InChIKey: URRYPQFDMFRKFD-REERGHDPSA-N
• XLogP: 6.34
• TPSA: 257.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	909.50
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid?

The IUPAC name of 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid (CID 136622023) is 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid.

What is the SMILES notation for 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid?

The canonical SMILES for 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid is NC(=O)c1cn(Cc2ccccc2)nc1-c1c[nH]c2ncc(C3CC3)c(N3CCC[C@@H](N)C3)c12.Nc1c[nH]c2ncc(Cl)c(N3CC[C@@H](N)C3)c12.O=C(O)c1cnn(Cc2ccccc2)c1.

What is the InChIKey of 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid?

The InChIKey is URRYPQFDMFRKFD-REERGHDPSA-N. The full InChI is InChI=1S/C26H29N7O.C11H14ClN5.C11H10N2O2/c27-18-7-4-10-32(14-18)24-19(17-8-9-17)11-29-26-22(24)20(12-30-26)23-21(25(28)34)15-33(31-23)13-16-5-2-1-3-6-16;12-7-3-15-11-9(8(14)4-16-11)10(7)17-2-1-6(13)5-17;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-3,5-6,11-12,15,17-18H,4,7-10,13-14,27H2,(H2,28,34)(H,29,30);3-4,6H,1-2,5,13-14H2,(H,15,16);1-6,8H,7H2,(H,14,15)/t18-;6-;/m11./s1.

What are the key properties of 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid?

3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid has a molecular weight of 909.50 g/mol, XLogP of 6.34, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-benzylpyrazole-4-carboxylic acid is sourced from PubChem (CID 136622023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).