tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

C34H36FN9O5 — CID 169041311

About tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 169041311) has the molecular formula C34H36FN9O5 and a molecular weight of 669.72 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
• PubChem CID: 169041311
• Molecular Formula: C34H36FN9O5
• Molecular Weight: 669.72 g/mol
• Exact Mass: 669.28
• IUPAC Name: tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccn6)c4=O)CCOC5)cc3F)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C34H36FN9O5/c1-34(2,3)49-33(47)41-12-9-20(10-13-41)25-17-23(29-30(36)38-19-39-43(25)29)22-8-7-21(16-24(22)35)40-31(45)28-26-18-48-15-14-42(26)44(32(28)46)27-6-4-5-11-37-27/h4-8,11,16-17,19-20H,9-10,12-15,18H2,1-3H3,(H,40,45)(H2,36,38,39)
• InChIKey: JEGBFWCKXDDFHP-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 163.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 169041311) is tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccn6)c4=O)CCOC5)cc3F)c3c(N)ncnn23)CC1.

What is the InChIKey of tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The InChIKey is JEGBFWCKXDDFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN9O5/c1-34(2,3)49-33(47)41-12-9-20(10-13-41)25-17-23(29-30(36)38-19-39-43(25)29)22-8-7-21(16-24(22)35)40-31(45)28-26-18-48-15-14-42(26)44(32(28)46)27-6-4-5-11-37-27/h4-8,11,16-17,19-20H,9-10,12-15,18H2,1-3H3,(H,40,45)(H2,36,38,39).

What are the key properties of tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 669.72 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-amino-5-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169041311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).