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

C27H31N9O4 — CID 142498767

IUPAC(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1O
InChIInChI=1S/C27H31N9O4/c1-40-21-13-17(12-18(23(21)37)26(39)30-16-6-2-3-7-16)34-14-22(29-15-34)31-25-20-9-5-11-36(20)33-27(32-25)35-10-4-8-19(35)24(28)38/h5,9,11-16,19,37H,2-4,6-8,10H2,1H3,(H2,28,38)(H,30,39)(H,31,32,33)/t19-/m0/s1
InChIKeyFBJZYVSEBHXEMZ-IBGZPJMESA-N
MW545.60 g/mol
LogP2.50
Rot. Bonds8

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

(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498767) has the molecular formula C27H31N9O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is (2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID142498767
Molecular FormulaC27H31N9O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1O
InChIInChI=1S/C27H31N9O4/c1-40-21-13-17(12-18(23(21)37)26(39)30-16-6-2-3-7-16)34-14-22(29-15-34)31-25-20-9-5-11-36(20)33-27(32-25)35-10-4-8-19(35)24(28)38/h5,9,11-16,19,37H,2-4,6-8,10H2,1H3,(H2,28,38)(H,30,39)(H,31,32,33)/t19-/m0/s1
InChIKeyFBJZYVSEBHXEMZ-IBGZPJMESA-N
XLogP2.50
TPSA164.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (CID 142498767) is (2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1O.
What is the InChIKey of (2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FBJZYVSEBHXEMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N9O4/c1-40-21-13-17(12-18(23(21)37)26(39)30-16-6-2-3-7-16)34-14-22(29-15-34)31-25-20-9-5-11-36(20)33-27(32-25)35-10-4-8-19(35)24(28)38/h5,9,11-16,19,37H,2-4,6-8,10H2,1H3,(H2,28,38)(H,30,39)(H,31,32,33)/t19-/m0/s1.
What are the key properties of (2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).