N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide

C23H19F2N5O2 — CID 90419910

IUPACN-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CC4CCC(C3)N4C(=O)NC#N)cc12
InChIInChI=1S/C23H19F2N5O2/c1-32-20-5-2-13(24)8-16(20)21-17-9-19(29-22(17)27-10-18(21)25)12-6-14-3-4-15(7-12)30(14)23(31)28-11-26/h2,5-6,8-10,14-15H,3-4,7H2,1H3,(H,27,29)(H,28,31)
InChIKeyKGSAMZQBYLTAOE-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.33
Rot. Bonds3

About N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide

N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (PubChem CID 90419910) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide.

Molecular Properties

Compound NameN-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
PubChem CID90419910
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC NameN-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CC4CCC(C3)N4C(=O)NC#N)cc12
InChIInChI=1S/C23H19F2N5O2/c1-32-20-5-2-13(24)8-16(20)21-17-9-19(29-22(17)27-10-18(21)25)12-6-14-3-4-15(7-12)30(14)23(31)28-11-26/h2,5-6,8-10,14-15H,3-4,7H2,1H3,(H,27,29)(H,28,31)
InChIKeyKGSAMZQBYLTAOE-UHFFFAOYSA-N
XLogP4.33
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The IUPAC name of N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (CID 90419910) is N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide.
What is the SMILES notation for N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The canonical SMILES for N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CC4CCC(C3)N4C(=O)NC#N)cc12.
What is the InChIKey of N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The InChIKey is KGSAMZQBYLTAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c1-32-20-5-2-13(24)8-16(20)21-17-9-19(29-22(17)27-10-18(21)25)12-6-14-3-4-15(7-12)30(14)23(31)28-11-26/h2,5-6,8-10,14-15H,3-4,7H2,1H3,(H,27,29)(H,28,31).
What are the key properties of N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is sourced from PubChem (CID 90419910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).