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

C24H18ClF2N7O2 — CID 118445926

IUPAC2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[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-c3cccc(F)c3)c12
InChIInChI=1S/C24H18ClF2N7O2/c1-12(35)16-9-28-21-19(16)23(30-11-29-21)32-10-14(27)8-18(32)22-31-33-6-5-17(25)20(33)24(36)34(22)15-4-2-3-13(26)7-15/h2-7,9,11,14,18H,8,10H2,1H3,(H,28,29,30)/t14-,18-/m0/s1
InChIKeyBUGVJENUKXPJLR-KSSFIOAISA-N
MW509.90 g/mol
LogP4.04
Rot. Bonds4

About 2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[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-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118445926) has the molecular formula C24H18ClF2N7O2 and a molecular weight of 509.90 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-(3-fluorophenyl)pyrrolo[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-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118445926
Molecular FormulaC24H18ClF2N7O2
Molecular Weight509.90 g/mol
Exact Mass509.12
IUPAC Name2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[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-c3cccc(F)c3)c12
InChIInChI=1S/C24H18ClF2N7O2/c1-12(35)16-9-28-21-19(16)23(30-11-29-21)32-10-14(27)8-18(32)22-31-33-6-5-17(25)20(33)24(36)34(22)15-4-2-3-13(26)7-15/h2-7,9,11,14,18H,8,10H2,1H3,(H,28,29,30)/t14-,18-/m0/s1
InChIKeyBUGVJENUKXPJLR-KSSFIOAISA-N
XLogP4.04
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 54.04
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-(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,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[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-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118445926) is 2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-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,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[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-(3-fluorophenyl)pyrrolo[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-c3cccc(F)c3)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-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BUGVJENUKXPJLR-KSSFIOAISA-N. The full InChI is InChI=1S/C24H18ClF2N7O2/c1-12(35)16-9-28-21-19(16)23(30-11-29-21)32-10-14(27)8-18(32)22-31-33-6-5-17(25)20(33)24(36)34(22)15-4-2-3-13(26)7-15/h2-7,9,11,14,18H,8,10H2,1H3,(H,28,29,30)/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-(3-fluorophenyl)pyrrolo[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-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 509.90 g/mol, XLogP of 4.04, 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-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118445926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).