4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane

C22H16ClFN8OS — CID 159780642

IUPAC4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccc(F)cc3)c12.S
InChIInChI=1S/C22H14ClFN8O.H2S/c23-15-5-8-31-18(15)22(33)32(14-3-1-13(24)2-4-14)20(29-31)16-6-7-30(16)21-17-12(9-25)10-26-19(17)27-11-28-21;/h1-5,8,10-11,16H,6-7H2,(H,26,27,28);1H2/t16-;/m0./s1
InChIKeyNHHWFNOEJXKRRS-NTISSMGPSA-N
MW494.94 g/mol
LogP3.48
Rot. Bonds3

About 4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane

4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane (PubChem CID 159780642) has the molecular formula C22H16ClFN8OS and a molecular weight of 494.94 g/mol. Its IUPAC name is 4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane.

Molecular Properties

Compound Name4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
PubChem CID159780642
Molecular FormulaC22H16ClFN8OS
Molecular Weight494.94 g/mol
Exact Mass494.08
IUPAC Name4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccc(F)cc3)c12.S
InChIInChI=1S/C22H14ClFN8O.H2S/c23-15-5-8-31-18(15)22(33)32(14-3-1-13(24)2-4-14)20(29-31)16-6-7-30(16)21-17-12(9-25)10-26-19(17)27-11-28-21;/h1-5,8,10-11,16H,6-7H2,(H,26,27,28);1H2/t16-;/m0./s1
InChIKeyNHHWFNOEJXKRRS-NTISSMGPSA-N
XLogP3.48
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane?
The IUPAC name of 4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane (CID 159780642) is 4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane.
What is the SMILES notation for 4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane?
The canonical SMILES for 4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane is N#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccc(F)cc3)c12.S.
What is the InChIKey of 4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane?
The InChIKey is NHHWFNOEJXKRRS-NTISSMGPSA-N. The full InChI is InChI=1S/C22H14ClFN8O.H2S/c23-15-5-8-31-18(15)22(33)32(14-3-1-13(24)2-4-14)20(29-31)16-6-7-30(16)21-17-12(9-25)10-26-19(17)27-11-28-21;/h1-5,8,10-11,16H,6-7H2,(H,26,27,28);1H2/t16-;/m0./s1.
What are the key properties of 4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane?
4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane has a molecular weight of 494.94 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane is sourced from PubChem (CID 159780642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).