N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

C21H18FN5O2 — CID 90412112

IUPACN-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NC#N)CC3)cc12
InChIInChI=1S/C21H18FN5O2/c1-29-19-3-2-14(22)10-16(19)15-4-7-24-20-17(15)11-18(26-20)13-5-8-27(9-6-13)21(28)25-12-23/h2-5,7,10-11H,6,8-9H2,1H3,(H,24,26)(H,25,28)
InChIKeyMICFOIJVGWISNG-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.66
Rot. Bonds3

About N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 90412112) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID90412112
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC NameN-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NC#N)CC3)cc12
InChIInChI=1S/C21H18FN5O2/c1-29-19-3-2-14(22)10-16(19)15-4-7-24-20-17(15)11-18(26-20)13-5-8-27(9-6-13)21(28)25-12-23/h2-5,7,10-11H,6,8-9H2,1H3,(H,24,26)(H,25,28)
InChIKeyMICFOIJVGWISNG-UHFFFAOYSA-N
XLogP3.66
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.66
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-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 90412112) is N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NC#N)CC3)cc12.
What is the InChIKey of N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is MICFOIJVGWISNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-29-19-3-2-14(22)10-16(19)15-4-7-24-20-17(15)11-18(26-20)13-5-8-27(9-6-13)21(28)25-12-23/h2-5,7,10-11H,6,8-9H2,1H3,(H,24,26)(H,25,28).
What are the key properties of N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 90412112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).