(1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate

C22H22BrN7O2 — CID 129110906

IUPAC(1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
SMILESN[C@@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)Oc4cnn(Cc5ccccc5)c4)c23)C1
InChIInChI=1S/C22H22BrN7O2/c23-17-9-25-21-19(20(17)29-7-6-15(24)12-29)18(10-26-21)28-22(31)32-16-8-27-30(13-16)11-14-4-2-1-3-5-14/h1-5,8-10,13,15H,6-7,11-12,24H2,(H,25,26)(H,28,31)/t15-/m1/s1
InChIKeyZVSIUYFBXPYQSR-OAHLLOKOSA-N
MW496.37 g/mol
LogP3.72
Rot. Bonds5

About (1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate

(1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate (PubChem CID 129110906) has the molecular formula C22H22BrN7O2 and a molecular weight of 496.37 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
PubChem CID129110906
Molecular FormulaC22H22BrN7O2
Molecular Weight496.37 g/mol
Exact Mass495.10
IUPAC Name(1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
SMILESN[C@@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)Oc4cnn(Cc5ccccc5)c4)c23)C1
InChIInChI=1S/C22H22BrN7O2/c23-17-9-25-21-19(20(17)29-7-6-15(24)12-29)18(10-26-21)28-22(31)32-16-8-27-30(13-16)11-14-4-2-1-3-5-14/h1-5,8-10,13,15H,6-7,11-12,24H2,(H,25,26)(H,28,31)/t15-/m1/s1
InChIKeyZVSIUYFBXPYQSR-OAHLLOKOSA-N
XLogP3.72
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?
The IUPAC name of (1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate (CID 129110906) is (1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate.
What is the SMILES notation for (1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?
The canonical SMILES for (1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate is N[C@@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)Oc4cnn(Cc5ccccc5)c4)c23)C1.
What is the InChIKey of (1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?
The InChIKey is ZVSIUYFBXPYQSR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22BrN7O2/c23-17-9-25-21-19(20(17)29-7-6-15(24)12-29)18(10-26-21)28-22(31)32-16-8-27-30(13-16)11-14-4-2-1-3-5-14/h1-5,8-10,13,15H,6-7,11-12,24H2,(H,25,26)(H,28,31)/t15-/m1/s1.
What are the key properties of (1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?
(1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate has a molecular weight of 496.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate is sourced from PubChem (CID 129110906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).