2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C24H19ClFN7O2 — CID 73052455

IUPAC2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3cccc(F)c3)c12
InChIInChI=1S/C24H19ClFN7O2/c1-13(34)16-11-27-21-19(16)23(29-12-28-21)31-8-3-6-18(31)22-30-32-9-7-17(25)20(32)24(35)33(22)15-5-2-4-14(26)10-15/h2,4-5,7,9-12,18H,3,6,8H2,1H3,(H,27,28,29)/t18-/m0/s1
InChIKeyRYEBSTXQSOCRQB-SFHVURJKSA-N
MW491.91 g/mol
LogP4.09
Rot. Bonds4

About 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 73052455) has the molecular formula C24H19ClFN7O2 and a molecular weight of 491.91 g/mol. Its IUPAC name is 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID73052455
Molecular FormulaC24H19ClFN7O2
Molecular Weight491.91 g/mol
Exact Mass491.13
IUPAC Name2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3cccc(F)c3)c12
InChIInChI=1S/C24H19ClFN7O2/c1-13(34)16-11-27-21-19(16)23(29-12-28-21)31-8-3-6-18(31)22-30-32-9-7-17(25)20(32)24(35)33(22)15-5-2-4-14(26)10-15/h2,4-5,7,9-12,18H,3,6,8H2,1H3,(H,27,28,29)/t18-/m0/s1
InChIKeyRYEBSTXQSOCRQB-SFHVURJKSA-N
XLogP4.09
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 73052455) is 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3cccc(F)c3)c12.
What is the InChIKey of 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RYEBSTXQSOCRQB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H19ClFN7O2/c1-13(34)16-11-27-21-19(16)23(29-12-28-21)31-8-3-6-18(31)22-30-32-9-7-17(25)20(32)24(35)33(22)15-5-2-4-14(26)10-15/h2,4-5,7,9-12,18H,3,6,8H2,1H3,(H,27,28,29)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 491.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 73052455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).