4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

C31H27Br2FN10O2 — CID 136622028

IUPAC4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESNC(=O)c1nc2[nH]cc(-c3nn(Cc4ccccc4)cc3C(=O)Nc3c[nH]c4ncc(Br)c(F)c34)c2c(N2CCC[C@@H](N)C2)c1Br
InChIInChI=1S/C31H27Br2FN10O2/c32-19-10-38-29-22(24(19)34)20(11-39-29)40-31(46)18-14-44(12-15-5-2-1-3-6-15)42-25(18)17-9-37-30-21(17)27(23(33)26(41-30)28(36)45)43-8-4-7-16(35)13-43/h1-3,5-6,9-11,14,16H,4,7-8,12-13,35H2,(H2,36,45)(H,37,41)(H,38,39)(H,40,46)/t16-/m1/s1
InChIKeyXLJDTUVDAXGHPK-MRXNPFEDSA-N
MW750.43 g/mol
LogP5.29
Rot. Bonds7

About 4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 136622028) has the molecular formula C31H27Br2FN10O2 and a molecular weight of 750.43 g/mol. Its IUPAC name is 4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID136622028
Molecular FormulaC31H27Br2FN10O2
Molecular Weight750.43 g/mol
Exact Mass748.07
IUPAC Name4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESNC(=O)c1nc2[nH]cc(-c3nn(Cc4ccccc4)cc3C(=O)Nc3c[nH]c4ncc(Br)c(F)c34)c2c(N2CCC[C@@H](N)C2)c1Br
InChIInChI=1S/C31H27Br2FN10O2/c32-19-10-38-29-22(24(19)34)20(11-39-29)40-31(46)18-14-44(12-15-5-2-1-3-6-15)42-25(18)17-9-37-30-21(17)27(23(33)26(41-30)28(36)45)43-8-4-7-16(35)13-43/h1-3,5-6,9-11,14,16H,4,7-8,12-13,35H2,(H2,36,45)(H,37,41)(H,38,39)(H,40,46)/t16-/m1/s1
InChIKeyXLJDTUVDAXGHPK-MRXNPFEDSA-N
XLogP5.29
TPSA176.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.43
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (CID 136622028) is 4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is NC(=O)c1nc2[nH]cc(-c3nn(Cc4ccccc4)cc3C(=O)Nc3c[nH]c4ncc(Br)c(F)c34)c2c(N2CCC[C@@H](N)C2)c1Br.
What is the InChIKey of 4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is XLJDTUVDAXGHPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C31H27Br2FN10O2/c32-19-10-38-29-22(24(19)34)20(11-39-29)40-31(46)18-14-44(12-15-5-2-1-3-6-15)42-25(18)17-9-37-30-21(17)27(23(33)26(41-30)28(36)45)43-8-4-7-16(35)13-43/h1-3,5-6,9-11,14,16H,4,7-8,12-13,35H2,(H2,36,45)(H,37,41)(H,38,39)(H,40,46)/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 750.43 g/mol, XLogP of 5.29, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 136622028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).