tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate

C27H28FN5O4 — CID 137053894

IUPACtert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(NC(=O)c5cccc(F)c5)cccc4nn23)CC1
InChIInChI=1S/C27H28FN5O4/c1-27(2,3)37-26(36)32-12-10-16(11-13-32)21-15-22(34)30-24-23-19(8-5-9-20(23)31-33(21)24)29-25(35)17-6-4-7-18(28)14-17/h4-9,14-16H,10-13H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyCYZJECZCOAWGRI-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (PubChem CID 137053894) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
PubChem CID137053894
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Nametert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(NC(=O)c5cccc(F)c5)cccc4nn23)CC1
InChIInChI=1S/C27H28FN5O4/c1-27(2,3)37-26(36)32-12-10-16(11-13-32)21-15-22(34)30-24-23-19(8-5-9-20(23)31-33(21)24)29-25(35)17-6-4-7-18(28)14-17/h4-9,14-16H,10-13H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyCYZJECZCOAWGRI-UHFFFAOYSA-N
XLogP4.68
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[10-[(3-nitrobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053997
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-[(6-methoxypyridine-3-carbonyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053820
tert-butyl 4-[10-(tert-butylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137054009
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-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066394
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-[10-(dimethylcarbamoyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066334
tert-butyl 4-[10-[(5-cyano-2-pyridinyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 145178239
tert-butyl 4-(2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
CID 136962861
tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 136962702

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (CID 137053894) is tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(NC(=O)c5cccc(F)c5)cccc4nn23)CC1.
What is the InChIKey of tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The InChIKey is CYZJECZCOAWGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-27(2,3)37-26(36)32-12-10-16(11-13-32)21-15-22(34)30-24-23-19(8-5-9-20(23)31-33(21)24)29-25(35)17-6-4-7-18(28)14-17/h4-9,14-16H,10-13H2,1-3H3,(H,29,35)(H,30,34).
What are the key properties of tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137053894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).