4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C23H17ClN8O — CID 73051486

IUPAC4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3cccc(Cl)c3)c12
InChIInChI=1S/C23H17ClN8O/c24-15-4-1-5-16(10-15)32-21(29-31-9-3-7-18(31)23(32)33)17-6-2-8-30(17)22-19-14(11-25)12-26-20(19)27-13-28-22/h1,3-5,7,9-10,12-13,17H,2,6,8H2,(H,26,27,28)/t17-/m0/s1
InChIKeyOVLMKYPBXGTRQN-KRWDZBQOSA-N
MW456.90 g/mol
LogP3.62
Rot. Bonds3

About 4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 73051486) has the molecular formula C23H17ClN8O and a molecular weight of 456.90 g/mol. Its IUPAC name is 4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID73051486
Molecular FormulaC23H17ClN8O
Molecular Weight456.90 g/mol
Exact Mass456.12
IUPAC Name4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3cccc(Cl)c3)c12
InChIInChI=1S/C23H17ClN8O/c24-15-4-1-5-16(10-15)32-21(29-31-9-3-7-18(31)23(32)33)17-6-2-8-30(17)22-19-14(11-25)12-26-20(19)27-13-28-22/h1,3-5,7,9-10,12-13,17H,2,6,8H2,(H,26,27,28)/t17-/m0/s1
InChIKeyOVLMKYPBXGTRQN-KRWDZBQOSA-N
XLogP3.62
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 73051486) is 4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3cccc(Cl)c3)c12.
What is the InChIKey of 4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is OVLMKYPBXGTRQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H17ClN8O/c24-15-4-1-5-16(10-15)32-21(29-31-9-3-7-18(31)23(32)33)17-6-2-8-30(17)22-19-14(11-25)12-26-20(19)27-13-28-22/h1,3-5,7,9-10,12-13,17H,2,6,8H2,(H,26,27,28)/t17-/m0/s1.
What are the key properties of 4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 456.90 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 73051486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).