tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

C36H44FN9O5 — CID 170599165

IUPACtert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESC=C(F)C(=O)Nc1cccc(C(=O)Nc2cccc(CNc3nc(NC[C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4O)nc4c(C(C)C)cnn34)c2)c1
InChIInChI=1S/C36H44FN9O5/c1-21(2)28-19-40-46-30(28)43-33(38-18-25-13-14-45(20-29(25)47)35(50)51-36(4,5)6)44-34(46)39-17-23-9-7-11-26(15-23)42-32(49)24-10-8-12-27(16-24)41-31(48)22(3)37/h7-12,15-16,19,21,25,29,47H,3,13-14,17-18,20H2,1-2,4-6H3,(H,41,48)(H,42,49)(H2,38,39,43,44)/t25-,29+/m1/s1
InChIKeyVQZWDVLULGLGRI-IRPSRAIASA-N
MW701.80 g/mol
LogP5.56
Rot. Bonds11

About tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 170599165) has the molecular formula C36H44FN9O5 and a molecular weight of 701.80 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID170599165
Molecular FormulaC36H44FN9O5
Molecular Weight701.80 g/mol
Exact Mass701.34
IUPAC Nametert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESC=C(F)C(=O)Nc1cccc(C(=O)Nc2cccc(CNc3nc(NC[C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4O)nc4c(C(C)C)cnn34)c2)c1
InChIInChI=1S/C36H44FN9O5/c1-21(2)28-19-40-46-30(28)43-33(38-18-25-13-14-45(20-29(25)47)35(50)51-36(4,5)6)44-34(46)39-17-23-9-7-11-26(15-23)42-32(49)24-10-8-12-27(16-24)41-31(48)22(3)37/h7-12,15-16,19,21,25,29,47H,3,13-14,17-18,20H2,1-2,4-6H3,(H,41,48)(H,42,49)(H2,38,39,43,44)/t25-,29+/m1/s1
InChIKeyVQZWDVLULGLGRI-IRPSRAIASA-N
XLogP5.56
TPSA175.11 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.80
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (CID 170599165) is tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is C=C(F)C(=O)Nc1cccc(C(=O)Nc2cccc(CNc3nc(NC[C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4O)nc4c(C(C)C)cnn34)c2)c1.
What is the InChIKey of tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is VQZWDVLULGLGRI-IRPSRAIASA-N. The full InChI is InChI=1S/C36H44FN9O5/c1-21(2)28-19-40-46-30(28)43-33(38-18-25-13-14-45(20-29(25)47)35(50)51-36(4,5)6)44-34(46)39-17-23-9-7-11-26(15-23)42-32(49)24-10-8-12-27(16-24)41-31(48)22(3)37/h7-12,15-16,19,21,25,29,47H,3,13-14,17-18,20H2,1-2,4-6H3,(H,41,48)(H,42,49)(H2,38,39,43,44)/t25-,29+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 701.80 g/mol, XLogP of 5.56, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[[[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 170599165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).