benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate

C31H27FN8O2 — CID 156784436

IUPACbenzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
InChIInChI=1S/C31H27FN8O2/c1-39(31(41)42-18-19-7-3-2-4-8-19)27-17-34-40-29(27)37-28(20-13-21(32)16-33-15-20)38-30(40)35-22-11-12-26-24(14-22)23-9-5-6-10-25(23)36-26/h2-10,13,15-17,22,36H,11-12,14,18H2,1H3,(H,35,37,38)/t22-/m1/s1
InChIKeyPUQZCDNWBBXAIW-JOCHJYFZSA-N
MW562.61 g/mol
LogP5.55
Rot. Bonds6

About benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate

benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate (PubChem CID 156784436) has the molecular formula C31H27FN8O2 and a molecular weight of 562.61 g/mol. Its IUPAC name is benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate
PubChem CID156784436
Molecular FormulaC31H27FN8O2
Molecular Weight562.61 g/mol
Exact Mass562.22
IUPAC Namebenzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
InChIInChI=1S/C31H27FN8O2/c1-39(31(41)42-18-19-7-3-2-4-8-19)27-17-34-40-29(27)37-28(20-13-21(32)16-33-15-20)38-30(40)35-22-11-12-26-24(14-22)23-9-5-6-10-25(23)36-26/h2-10,13,15-17,22,36H,11-12,14,18H2,1H3,(H,35,37,38)/t22-/m1/s1
InChIKeyPUQZCDNWBBXAIW-JOCHJYFZSA-N
XLogP5.55
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate with MolForge

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Related Compounds

ethyl 4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylate
CID 25218690
5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
CID 122179476
3-ethyl-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one
CID 122179478
5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
CID 122179479
3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one
CID 122179481
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10195479
5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 22390490
benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 23646546
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CID 44440820
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-4-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
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(5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)-N-methylmethanamine
CID 135497791
N-((5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylpyridin-3-yl)methyl)ethanamine
CID 135497794

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate (CID 156784436) is benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12.
What is the InChIKey of benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate?
The InChIKey is PUQZCDNWBBXAIW-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H27FN8O2/c1-39(31(41)42-18-19-7-3-2-4-8-19)27-17-34-40-29(27)37-28(20-13-21(32)16-33-15-20)38-30(40)35-22-11-12-26-24(14-22)23-9-5-6-10-25(23)36-26/h2-10,13,15-17,22,36H,11-12,14,18H2,1H3,(H,35,37,38)/t22-/m1/s1.
What are the key properties of benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate?
benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate has a molecular weight of 562.61 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate is sourced from PubChem (CID 156784436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).