tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate

C33H44FN9O4 — CID 140845873

IUPACtert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(N[C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C33H44FN9O4/c1-7-27(44)41-13-11-22(18-41)29(45)37-23-10-8-9-21(15-23)16-35-31-40-30(39-28-24(20(2)3)17-36-43(28)31)38-26-12-14-42(19-25(26)34)32(46)47-33(4,5)6/h7-10,15,17,20,22,25-26H,1,11-14,16,18-19H2,2-6H3,(H,37,45)(H2,35,38,39,40)/t22?,25-,26-/m1/s1
InChIKeyGQVYUCBCPSACOE-FLZRTACHSA-N
MW649.77 g/mol
LogP4.59
Rot. Bonds9

About tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140845873) has the molecular formula C33H44FN9O4 and a molecular weight of 649.77 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate
PubChem CID140845873
Molecular FormulaC33H44FN9O4
Molecular Weight649.77 g/mol
Exact Mass649.35
IUPAC Nametert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(N[C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C33H44FN9O4/c1-7-27(44)41-13-11-22(18-41)29(45)37-23-10-8-9-21(15-23)16-35-31-40-30(39-28-24(20(2)3)17-36-43(28)31)38-26-12-14-42(19-25(26)34)32(46)47-33(4,5)6/h7-10,15,17,20,22,25-26H,1,11-14,16,18-19H2,2-6H3,(H,37,45)(H2,35,38,39,40)/t22?,25-,26-/m1/s1
InChIKeyGQVYUCBCPSACOE-FLZRTACHSA-N
XLogP4.59
TPSA146.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.77
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate (CID 140845873) is tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate is C=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(N[C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)nc4c(C(C)C)cnn34)c2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is GQVYUCBCPSACOE-FLZRTACHSA-N. The full InChI is InChI=1S/C33H44FN9O4/c1-7-27(44)41-13-11-22(18-41)29(45)37-23-10-8-9-21(15-23)16-35-31-40-30(39-28-24(20(2)3)17-36-43(28)31)38-26-12-14-42(19-25(26)34)32(46)47-33(4,5)6/h7-10,15,17,20,22,25-26H,1,11-14,16,18-19H2,2-6H3,(H,37,45)(H2,35,38,39,40)/t22?,25-,26-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 649.77 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-fluoro-4-[[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpyrrolidine-3-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140845873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).