N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide

C21H20ClN5O3 — CID 170715428

IUPACN-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide
SMILESN#CN1CC=C(c2ccc(CC(=O)Nc3cc(OC4COC4)c(Cl)cn3)cn2)CC1
InChIInChI=1S/C21H20ClN5O3/c22-17-10-25-20(8-19(17)30-16-11-29-12-16)26-21(28)7-14-1-2-18(24-9-14)15-3-5-27(13-23)6-4-15/h1-3,8-10,16H,4-7,11-12H2,(H,25,26,28)
InChIKeyKZAAXUDHUTYRFQ-UHFFFAOYSA-N
MW425.88 g/mol
LogP2.66
Rot. Bonds6

About N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide

N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide (PubChem CID 170715428) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide
PubChem CID170715428
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC NameN-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide
SMILESN#CN1CC=C(c2ccc(CC(=O)Nc3cc(OC4COC4)c(Cl)cn3)cn2)CC1
InChIInChI=1S/C21H20ClN5O3/c22-17-10-25-20(8-19(17)30-16-11-29-12-16)26-21(28)7-14-1-2-18(24-9-14)15-3-5-27(13-23)6-4-15/h1-3,8-10,16H,4-7,11-12H2,(H,25,26,28)
InChIKeyKZAAXUDHUTYRFQ-UHFFFAOYSA-N
XLogP2.66
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide?
The IUPAC name of N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide (CID 170715428) is N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide.
What is the SMILES notation for N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide?
The canonical SMILES for N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide is N#CN1CC=C(c2ccc(CC(=O)Nc3cc(OC4COC4)c(Cl)cn3)cn2)CC1.
What is the InChIKey of N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide?
The InChIKey is KZAAXUDHUTYRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c22-17-10-25-20(8-19(17)30-16-11-29-12-16)26-21(28)7-14-1-2-18(24-9-14)15-3-5-27(13-23)6-4-15/h1-3,8-10,16H,4-7,11-12H2,(H,25,26,28).
What are the key properties of N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide?
N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide has a molecular weight of 425.88 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(oxetan-3-yloxy)-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 170715428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).