[(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate

C25H26ClN5O5 — CID 163514546

IUPAC[(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate
SMILESCOC1=C(OC[C@H](OC(=O)CN)C2CC2)CCC(n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)=C1
InChIInChI=1S/C25H26ClN5O5/c1-34-22-9-18(5-7-21(22)35-13-23(15-2-3-15)36-24(32)10-27)30-14-29-31-12-16(8-20(31)25(30)33)19-6-4-17(26)11-28-19/h4,6,8-9,11-12,14-15,23H,2-3,5,7,10,13,27H2,1H3/t23-/m0/s1
InChIKeyDFOQTNQGLZNWDC-QHCPKHFHSA-N
MW511.97 g/mol
LogP3.00
Rot. Bonds9

About [(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate

[(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate (PubChem CID 163514546) has the molecular formula C25H26ClN5O5 and a molecular weight of 511.97 g/mol. Its IUPAC name is [(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate.

Molecular Properties

Compound Name[(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate
PubChem CID163514546
Molecular FormulaC25H26ClN5O5
Molecular Weight511.97 g/mol
Exact Mass511.16
IUPAC Name[(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate
SMILESCOC1=C(OC[C@H](OC(=O)CN)C2CC2)CCC(n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)=C1
InChIInChI=1S/C25H26ClN5O5/c1-34-22-9-18(5-7-21(22)35-13-23(15-2-3-15)36-24(32)10-27)30-14-29-31-12-16(8-20(31)25(30)33)19-6-4-17(26)11-28-19/h4,6,8-9,11-12,14-15,23H,2-3,5,7,10,13,27H2,1H3/t23-/m0/s1
InChIKeyDFOQTNQGLZNWDC-QHCPKHFHSA-N
XLogP3.00
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate?
The IUPAC name of [(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate (CID 163514546) is [(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate.
What is the SMILES notation for [(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate?
The canonical SMILES for [(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate is COC1=C(OC[C@H](OC(=O)CN)C2CC2)CCC(n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)=C1.
What is the InChIKey of [(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate?
The InChIKey is DFOQTNQGLZNWDC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26ClN5O5/c1-34-22-9-18(5-7-21(22)35-13-23(15-2-3-15)36-24(32)10-27)30-14-29-31-12-16(8-20(31)25(30)33)19-6-4-17(26)11-28-19/h4,6,8-9,11-12,14-15,23H,2-3,5,7,10,13,27H2,1H3/t23-/m0/s1.
What are the key properties of [(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate?
[(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate has a molecular weight of 511.97 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxycyclohexa-1,3-dien-1-yl]oxy-1-cyclopropylethyl] 2-aminoacetate is sourced from PubChem (CID 163514546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).