N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide

C22H19IN6O — CID 70802130

IUPACN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide
SMILESO=C(NC1=CC(I)(c2nncn2C2CC2)CC=C1)c1cc(-c2cccnc2)ccn1
InChIInChI=1S/C22H19IN6O/c23-22(21-28-26-14-29(21)18-5-6-18)8-1-4-17(12-22)27-20(30)19-11-15(7-10-25-19)16-3-2-9-24-13-16/h1-4,7,9-14,18H,5-6,8H2,(H,27,30)
InChIKeyPRUDHUMWBLNAHA-UHFFFAOYSA-N
MW510.34 g/mol
LogP3.97
Rot. Bonds5

About N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide

N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide (PubChem CID 70802130) has the molecular formula C22H19IN6O and a molecular weight of 510.34 g/mol. Its IUPAC name is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide
PubChem CID70802130
Molecular FormulaC22H19IN6O
Molecular Weight510.34 g/mol
Exact Mass510.07
IUPAC NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide
SMILESO=C(NC1=CC(I)(c2nncn2C2CC2)CC=C1)c1cc(-c2cccnc2)ccn1
InChIInChI=1S/C22H19IN6O/c23-22(21-28-26-14-29(21)18-5-6-18)8-1-4-17(12-22)27-20(30)19-11-15(7-10-25-19)16-3-2-9-24-13-16/h1-4,7,9-14,18H,5-6,8H2,(H,27,30)
InChIKeyPRUDHUMWBLNAHA-UHFFFAOYSA-N
XLogP3.97
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide?
The IUPAC name of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide (CID 70802130) is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide?
The canonical SMILES for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide is O=C(NC1=CC(I)(c2nncn2C2CC2)CC=C1)c1cc(-c2cccnc2)ccn1.
What is the InChIKey of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide?
The InChIKey is PRUDHUMWBLNAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN6O/c23-22(21-28-26-14-29(21)18-5-6-18)8-1-4-17(12-22)27-20(30)19-11-15(7-10-25-19)16-3-2-9-24-13-16/h1-4,7,9-14,18H,5-6,8H2,(H,27,30).
What are the key properties of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide?
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide has a molecular weight of 510.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-iodocyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide is sourced from PubChem (CID 70802130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).