4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C20H27N5O2 — CID 70792176

IUPAC4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)(C)C(=O)N1[C@@H]2CC[C@H]1CC(Nc1c(C(N)=O)cnc3[nH]ccc13)C2
InChIInChI=1S/C20H27N5O2/c1-20(2,3)19(27)25-12-4-5-13(25)9-11(8-12)24-16-14-6-7-22-18(14)23-10-15(16)17(21)26/h6-7,10-13H,4-5,8-9H2,1-3H3,(H2,21,26)(H2,22,23,24)/t11?,12-,13+
InChIKeyMYOLMVDUORRPAX-YHWZYXNKSA-N
MW369.47 g/mol
LogP2.64
Rot. Bonds3

About 4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 70792176) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID70792176
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)(C)C(=O)N1[C@@H]2CC[C@H]1CC(Nc1c(C(N)=O)cnc3[nH]ccc13)C2
InChIInChI=1S/C20H27N5O2/c1-20(2,3)19(27)25-12-4-5-13(25)9-11(8-12)24-16-14-6-7-22-18(14)23-10-15(16)17(21)26/h6-7,10-13H,4-5,8-9H2,1-3H3,(H2,21,26)(H2,22,23,24)/t11?,12-,13+
InChIKeyMYOLMVDUORRPAX-YHWZYXNKSA-N
XLogP2.64
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 70792176) is 4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(C)(C)C(=O)N1[C@@H]2CC[C@H]1CC(Nc1c(C(N)=O)cnc3[nH]ccc13)C2.
What is the InChIKey of 4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is MYOLMVDUORRPAX-YHWZYXNKSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-20(2,3)19(27)25-12-4-5-13(25)9-11(8-12)24-16-14-6-7-22-18(14)23-10-15(16)17(21)26/h6-7,10-13H,4-5,8-9H2,1-3H3,(H2,21,26)(H2,22,23,24)/t11?,12-,13+.
What are the key properties of 4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 70792176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).