N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide

C31H36N8O — CID 71194420

IUPACN-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide
SMILESCCC(CN(CC)C(=O)C1(CN)CC1)c1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12
InChIInChI=1S/C31H36N8O/c1-3-22(17-37(4-2)30(40)31(19-32)12-13-31)27-15-25(28-29(33)34-20-35-39(27)28)23-10-11-24-18-38(36-26(24)14-23)16-21-8-6-5-7-9-21/h5-11,14-15,18,20,22H,3-4,12-13,16-17,19,32H2,1-2H3,(H2,33,34,35)
InChIKeyYZYIEOUDGIFYSS-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.46
Rot. Bonds10

About N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide

N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide (PubChem CID 71194420) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide
PubChem CID71194420
Molecular FormulaC31H36N8O
Molecular Weight536.68 g/mol
Exact Mass536.30
IUPAC NameN-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide
SMILESCCC(CN(CC)C(=O)C1(CN)CC1)c1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12
InChIInChI=1S/C31H36N8O/c1-3-22(17-37(4-2)30(40)31(19-32)12-13-31)27-15-25(28-29(33)34-20-35-39(27)28)23-10-11-24-18-38(36-26(24)14-23)16-21-8-6-5-7-9-21/h5-11,14-15,18,20,22H,3-4,12-13,16-17,19,32H2,1-2H3,(H2,33,34,35)
InChIKeyYZYIEOUDGIFYSS-UHFFFAOYSA-N
XLogP4.46
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide with MolForge

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Related Compounds

Bms-986299
CID 137498152
1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
CID 145714274
N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 16113248
(3S)-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 23648246
4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 132209868
3-Cyclohexyl-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10027595
1,8-Dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3-phenyl-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10322057
(1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 58486297
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363082
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363172
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-phenylpiperazin-1-yl]ethanone
CID 130363215

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide (CID 71194420) is N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide is CCC(CN(CC)C(=O)C1(CN)CC1)c1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12.
What is the InChIKey of N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide?
The InChIKey is YZYIEOUDGIFYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O/c1-3-22(17-37(4-2)30(40)31(19-32)12-13-31)27-15-25(28-29(33)34-20-35-39(27)28)23-10-11-24-18-38(36-26(24)14-23)16-21-8-6-5-7-9-21/h5-11,14-15,18,20,22H,3-4,12-13,16-17,19,32H2,1-2H3,(H2,33,34,35).
What are the key properties of N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide?
N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide is sourced from PubChem (CID 71194420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).