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

C24H19ClFN7O2 — CID 118445983

IUPAC2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C24H19ClFN7O2/c1-13(34)16-10-27-21-19(16)23(29-12-28-21)31-11-14(26)9-18(31)22-30-32-8-7-17(25)20(32)24(35)33(22)15-5-3-2-4-6-15/h2-8,10,12,14,18H,9,11H2,1H3,(H,27,28,29)/t14-,18-/m0/s1
InChIKeyIJIRLVRZBZFXKE-KSSFIOAISA-N
MW491.91 g/mol
LogP3.90
Rot. Bonds4

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

2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118445983) has the molecular formula C24H19ClFN7O2 and a molecular weight of 491.91 g/mol. Its IUPAC name is 2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118445983
Molecular FormulaC24H19ClFN7O2
Molecular Weight491.91 g/mol
Exact Mass491.13
IUPAC Name2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C24H19ClFN7O2/c1-13(34)16-10-27-21-19(16)23(29-12-28-21)31-11-14(26)9-18(31)22-30-32-8-7-17(25)20(32)24(35)33(22)15-5-3-2-4-6-15/h2-8,10,12,14,18H,9,11H2,1H3,(H,27,28,29)/t14-,18-/m0/s1
InChIKeyIJIRLVRZBZFXKE-KSSFIOAISA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[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,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118445983) is 2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is CC(=O)c1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of 2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IJIRLVRZBZFXKE-KSSFIOAISA-N. The full InChI is InChI=1S/C24H19ClFN7O2/c1-13(34)16-10-27-21-19(16)23(29-12-28-21)31-11-14(26)9-18(31)22-30-32-8-7-17(25)20(32)24(35)33(22)15-5-3-2-4-6-15/h2-8,10,12,14,18H,9,11H2,1H3,(H,27,28,29)/t14-,18-/m0/s1.
What are the key properties of 2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 491.91 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118445983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).