(S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol

C20H20ClN7O — CID 142498013

IUPAC[(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESC1C[C@H](N(C1)C2=NN3C=CC=C3C(=N2)NC4=CN(C=N4)C5=CC=C(C=C5)Cl)CO
InChIInChI=1S/C20H20ClN7O/c21-14-5-7-15(8-6-14)26-11-18(22-13-26)23-19-17-4-2-10-28(17)25-20(24-19)27-9-1-3-16(27)12-29/h2,4-8,10-11,13,16,29H,1,3,9,12H2,(H,23,24,25)/t16-/m0/s1
InChIKeyMKZBAQNHNPBQNN-INIZCTEOSA-N
MW409.90 g/mol
LogP3.30
Rot. Bonds5

About (S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol

(S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol (PubChem CID 142498013) has the molecular formula C20H20ClN7O and a molecular weight of 409.90 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name(S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
PubChem CID142498013
Molecular FormulaC20H20ClN7O
Molecular Weight409.90 g/mol
Exact Mass409.14
IUPAC Name[(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESC1C[C@H](N(C1)C2=NN3C=CC=C3C(=N2)NC4=CN(C=N4)C5=CC=C(C=C5)Cl)CO
InChIInChI=1S/C20H20ClN7O/c21-14-5-7-15(8-6-14)26-11-18(22-13-26)23-19-17-4-2-10-28(17)25-20(24-19)27-9-1-3-16(27)12-29/h2,4-8,10-11,13,16,29H,1,3,9,12H2,(H,23,24,25)/t16-/m0/s1
InChIKeyMKZBAQNHNPBQNN-INIZCTEOSA-N
XLogP3.30
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity549

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol?
The IUPAC name of (S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol (CID 142498013) is [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for (S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol?
The canonical SMILES for (S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol is C1C[C@H](N(C1)C2=NN3C=CC=C3C(=N2)NC4=CN(C=N4)C5=CC=C(C=C5)Cl)CO.
What is the InChIKey of (S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol?
The InChIKey is MKZBAQNHNPBQNN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20ClN7O/c21-14-5-7-15(8-6-14)26-11-18(22-13-26)23-19-17-4-2-10-28(17)25-20(24-19)27-9-1-3-16(27)12-29/h2,4-8,10-11,13,16,29H,1,3,9,12H2,(H,23,24,25)/t16-/m0/s1.
What are the key properties of (S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol?
(S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol has a molecular weight of 409.90 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(1-(4-((1-(4-chlorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol is sourced from PubChem (CID 142498013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).