[(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate

C27H29ClN6O4 — CID 58423440

IUPAC[(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCOc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1N1CC[C@@H](OC(=O)[C@@H](N)C(C)C)C1
InChIInChI=1S/C27H29ClN6O4/c1-16(2)25(29)27(36)38-20-8-9-32(14-20)22-7-5-19(11-24(22)37-3)33-15-31-34-13-17(10-23(34)26(33)35)21-6-4-18(28)12-30-21/h4-7,10-13,15-16,20,25H,8-9,14,29H2,1-3H3/t20-,25+/m1/s1
InChIKeyUCKXNQYXYRIIGV-NLFFAJNJSA-N
MW537.02 g/mol
LogP3.31
Rot. Bonds7

About [(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate

[(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 58423440) has the molecular formula C27H29ClN6O4 and a molecular weight of 537.02 g/mol. Its IUPAC name is [(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID58423440
Molecular FormulaC27H29ClN6O4
Molecular Weight537.02 g/mol
Exact Mass536.19
IUPAC Name[(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCOc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1N1CC[C@@H](OC(=O)[C@@H](N)C(C)C)C1
InChIInChI=1S/C27H29ClN6O4/c1-16(2)25(29)27(36)38-20-8-9-32(14-20)22-7-5-19(11-24(22)37-3)33-15-31-34-13-17(10-23(34)26(33)35)21-6-4-18(28)12-30-21/h4-7,10-13,15-16,20,25H,8-9,14,29H2,1-3H3/t20-,25+/m1/s1
InChIKeyUCKXNQYXYRIIGV-NLFFAJNJSA-N
XLogP3.31
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate (CID 58423440) is [(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate is COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1N1CC[C@@H](OC(=O)[C@@H](N)C(C)C)C1.
What is the InChIKey of [(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is UCKXNQYXYRIIGV-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H29ClN6O4/c1-16(2)25(29)27(36)38-20-8-9-32(14-20)22-7-5-19(11-24(22)37-3)33-15-31-34-13-17(10-23(34)26(33)35)21-6-4-18(28)12-30-21/h4-7,10-13,15-16,20,25H,8-9,14,29H2,1-3H3/t20-,25+/m1/s1.
What are the key properties of [(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate?
[(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 537.02 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 58423440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).