(1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C20H19BrN6O2 — CID 166518013

IUPAC(1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ccnc2c1ccn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C20H19BrN6O2/c21-16-2-1-3-17(24-16)25-20(29)15-9-11-8-14(11)27(15)18(28)10-26-7-5-12-13(22)4-6-23-19(12)26/h1-7,11,14-15H,8-10H2,(H2,22,23)(H,24,25,29)/t11-,14-,15+/m1/s1
InChIKeyVPHOGKLNKBGIGU-DFBGVHRSSA-N
MW455.32 g/mol
LogP2.40
Rot. Bonds4

About (1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518013) has the molecular formula C20H19BrN6O2 and a molecular weight of 455.32 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518013
Molecular FormulaC20H19BrN6O2
Molecular Weight455.32 g/mol
Exact Mass454.08
IUPAC Name(1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ccnc2c1ccn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C20H19BrN6O2/c21-16-2-1-3-17(24-16)25-20(29)15-9-11-8-14(11)27(15)18(28)10-26-7-5-12-13(22)4-6-23-19(12)26/h1-7,11,14-15H,8-10H2,(H2,22,23)(H,24,25,29)/t11-,14-,15+/m1/s1
InChIKeyVPHOGKLNKBGIGU-DFBGVHRSSA-N
XLogP2.40
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518013) is (1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Nc1ccnc2c1ccn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of (1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VPHOGKLNKBGIGU-DFBGVHRSSA-N. The full InChI is InChI=1S/C20H19BrN6O2/c21-16-2-1-3-17(24-16)25-20(29)15-9-11-8-14(11)27(15)18(28)10-26-7-5-12-13(22)4-6-23-19(12)26/h1-7,11,14-15H,8-10H2,(H2,22,23)(H,24,25,29)/t11-,14-,15+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 455.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).