tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate

C21H24F3N5O5 — CID 147256542

IUPACtert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(N(O)O)cc(C(F)(F)F)cc4nn23)CC1
InChIInChI=1S/C21H24F3N5O5/c1-20(2,3)34-19(31)27-6-4-11(5-7-27)14-10-16(30)25-18-17-13(26-28(14)18)8-12(21(22,23)24)9-15(17)29(32)33/h8-11,32-33H,4-7H2,1-3H3,(H,25,30)
InChIKeyCNSPCBPBWMSIOL-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (PubChem CID 147256542) has the molecular formula C21H24F3N5O5 and a molecular weight of 483.45 g/mol. Its IUPAC name is tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
PubChem CID147256542
Molecular FormulaC21H24F3N5O5
Molecular Weight483.45 g/mol
Exact Mass483.17
IUPAC Nametert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(N(O)O)cc(C(F)(F)F)cc4nn23)CC1
InChIInChI=1S/C21H24F3N5O5/c1-20(2,3)34-19(31)27-6-4-11(5-7-27)14-10-16(30)25-18-17-13(26-28(14)18)8-12(21(22,23)24)9-15(17)29(32)33/h8-11,32-33H,4-7H2,1-3H3,(H,25,30)
InChIKeyCNSPCBPBWMSIOL-UHFFFAOYSA-N
XLogP3.89
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
CID 136962861
tert-butyl 4-[10-(dimethylcarbamoyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066334
tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-6-yl)piperidine-1-carboxylate
CID 136962650
tert-butyl 4-[10-(tert-butylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137054009
tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
CID 136962864
tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 136962702
4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid
CID 137054001
tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053894
tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053888
tert-butyl 4-[10-[(5-fluoro-1,2-dihydropyridin-2-yl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066344
tert-butyl 4-[2-oxo-10-(pyridine-2-carbonylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053819
tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (CID 147256542) is tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(N(O)O)cc(C(F)(F)F)cc4nn23)CC1.
What is the InChIKey of tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The InChIKey is CNSPCBPBWMSIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O5/c1-20(2,3)34-19(31)27-6-4-11(5-7-27)14-10-16(30)25-18-17-13(26-28(14)18)8-12(21(22,23)24)9-15(17)29(32)33/h8-11,32-33H,4-7H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 3.89, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 147256542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).