(2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide

C23H25N9O4 — CID 142497975

IUPAC(2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4cccn4n3)c2)cc(C(N)=O)c1OC
InChIInChI=1S/C23H25N9O4/c1-35-17-10-13(9-14(20(24)33)19(17)36-2)30-11-18(26-12-30)27-23-28-22(16-6-4-8-32(16)29-23)31-7-3-5-15(31)21(25)34/h4,6,8-12,15H,3,5,7H2,1-2H3,(H2,24,33)(H2,25,34)(H,27,29)/t15-/m0/s1
InChIKeyBNRPEHUNYCLFJW-HNNXBMFYSA-N
MW491.51 g/mol
LogP1.23
Rot. Bonds8

About (2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 142497975) has the molecular formula C23H25N9O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is (2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide
PubChem CID142497975
Molecular FormulaC23H25N9O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name(2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4cccn4n3)c2)cc(C(N)=O)c1OC
InChIInChI=1S/C23H25N9O4/c1-35-17-10-13(9-14(20(24)33)19(17)36-2)30-11-18(26-12-30)27-23-28-22(16-6-4-8-32(16)29-23)31-7-3-5-15(31)21(25)34/h4,6,8-12,15H,3,5,7H2,1-2H3,(H2,24,33)(H2,25,34)(H,27,29)/t15-/m0/s1
InChIKeyBNRPEHUNYCLFJW-HNNXBMFYSA-N
XLogP1.23
TPSA167.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide (CID 142497975) is (2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4cccn4n3)c2)cc(C(N)=O)c1OC.
What is the InChIKey of (2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is BNRPEHUNYCLFJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N9O4/c1-35-17-10-13(9-14(20(24)33)19(17)36-2)30-11-18(26-12-30)27-23-28-22(16-6-4-8-32(16)29-23)31-7-3-5-15(31)21(25)34/h4,6,8-12,15H,3,5,7H2,1-2H3,(H2,24,33)(H2,25,34)(H,27,29)/t15-/m0/s1.
What are the key properties of (2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 491.51 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-(3-carbamoyl-4,5-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142497975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).