[(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

C35H42FN13O2 — CID 166344799

IUPAC[(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)C[C@H](C)N1Cc1cn(-c2nc(N3CCCCC3)nc(N3CCOCC3)n2)nn1
InChIInChI=1S/C35H42FN13O2/c1-25-21-46(32(50)28-20-37-49(30-11-5-4-10-29(30)36)31(28)43-12-8-9-13-43)22-26(2)47(25)23-27-24-48(42-41-27)35-39-33(44-14-6-3-7-15-44)38-34(40-35)45-16-18-51-19-17-45/h4-5,8-13,20,24-26H,3,6-7,14-19,21-23H2,1-2H3/t25-,26+
InChIKeyCGVOIBXJFIFNJO-WMPKNSHKSA-N
MW695.81 g/mol
LogP3.13
Rot. Bonds8

About [(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

[(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (PubChem CID 166344799) has the molecular formula C35H42FN13O2 and a molecular weight of 695.81 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
PubChem CID166344799
Molecular FormulaC35H42FN13O2
Molecular Weight695.81 g/mol
Exact Mass695.36
IUPAC Name[(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)C[C@H](C)N1Cc1cn(-c2nc(N3CCCCC3)nc(N3CCOCC3)n2)nn1
InChIInChI=1S/C35H42FN13O2/c1-25-21-46(32(50)28-20-37-49(30-11-5-4-10-29(30)36)31(28)43-12-8-9-13-43)22-26(2)47(25)23-27-24-48(42-41-27)35-39-33(44-14-6-3-7-15-44)38-34(40-35)45-16-18-51-19-17-45/h4-5,8-13,20,24-26H,3,6-7,14-19,21-23H2,1-2H3/t25-,26+
InChIKeyCGVOIBXJFIFNJO-WMPKNSHKSA-N
XLogP3.13
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The IUPAC name of [(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (CID 166344799) is [(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.
What is the SMILES notation for [(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The canonical SMILES for [(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is C[C@@H]1CN(C(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)C[C@H](C)N1Cc1cn(-c2nc(N3CCCCC3)nc(N3CCOCC3)n2)nn1.
What is the InChIKey of [(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The InChIKey is CGVOIBXJFIFNJO-WMPKNSHKSA-N. The full InChI is InChI=1S/C35H42FN13O2/c1-25-21-46(32(50)28-20-37-49(30-11-5-4-10-29(30)36)31(28)43-12-8-9-13-43)22-26(2)47(25)23-27-24-48(42-41-27)35-39-33(44-14-6-3-7-15-44)38-34(40-35)45-16-18-51-19-17-45/h4-5,8-13,20,24-26H,3,6-7,14-19,21-23H2,1-2H3/t25-,26+.
What are the key properties of [(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
[(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone has a molecular weight of 695.81 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dimethyl-4-[[1-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)triazol-4-yl]methyl]piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 166344799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).