[6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate

C26H27ClN8O5 — CID 175492076

IUPAC[6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate
SMILESCNC(=O)c1cnc(Cl)cc1Nc1cc(CCOCc2cccc(OC(N)=O)n2)cc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C26H27ClN8O5/c1-29-25(36)18-12-30-21(27)11-19(18)33-20-10-15(9-17(23(20)38-3)24-31-14-35(2)34-24)7-8-39-13-16-5-4-6-22(32-16)40-26(28)37/h4-6,9-12,14H,7-8,13H2,1-3H3,(H2,28,37)(H,29,36)(H,30,33)
InChIKeyHPUJSFXXDZBCNR-UHFFFAOYSA-N
MW567.01 g/mol
LogP3.25
Rot. Bonds11

About [6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate

[6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate (PubChem CID 175492076) has the molecular formula C26H27ClN8O5 and a molecular weight of 567.01 g/mol. Its IUPAC name is [6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate.

Molecular Properties

Compound Name[6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate
PubChem CID175492076
Molecular FormulaC26H27ClN8O5
Molecular Weight567.01 g/mol
Exact Mass566.18
IUPAC Name[6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate
SMILESCNC(=O)c1cnc(Cl)cc1Nc1cc(CCOCc2cccc(OC(N)=O)n2)cc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C26H27ClN8O5/c1-29-25(36)18-12-30-21(27)11-19(18)33-20-10-15(9-17(23(20)38-3)24-31-14-35(2)34-24)7-8-39-13-16-5-4-6-22(32-16)40-26(28)37/h4-6,9-12,14H,7-8,13H2,1-3H3,(H2,28,37)(H,29,36)(H,30,33)
InChIKeyHPUJSFXXDZBCNR-UHFFFAOYSA-N
XLogP3.25
TPSA168.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.01
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate?
The IUPAC name of [6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate (CID 175492076) is [6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate.
What is the SMILES notation for [6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate?
The canonical SMILES for [6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate is CNC(=O)c1cnc(Cl)cc1Nc1cc(CCOCc2cccc(OC(N)=O)n2)cc(-c2ncn(C)n2)c1OC.
What is the InChIKey of [6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate?
The InChIKey is HPUJSFXXDZBCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O5/c1-29-25(36)18-12-30-21(27)11-19(18)33-20-10-15(9-17(23(20)38-3)24-31-14-35(2)34-24)7-8-39-13-16-5-4-6-22(32-16)40-26(28)37/h4-6,9-12,14H,7-8,13H2,1-3H3,(H2,28,37)(H,29,36)(H,30,33).
What are the key properties of [6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate?
[6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate has a molecular weight of 567.01 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate is sourced from PubChem (CID 175492076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).