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

C28H30FN5O4 — CID 137053888

IUPACtert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(C(=O)NCc5ccc(F)cc5)cccc4nn23)CC1
InChIInChI=1S/C28H30FN5O4/c1-28(2,3)38-27(37)33-13-11-18(12-14-33)22-15-23(35)31-25-24-20(5-4-6-21(24)32-34(22)25)26(36)30-16-17-7-9-19(29)10-8-17/h4-10,15,18H,11-14,16H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyPGZFZASSHKHXSM-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.36
Rot. Bonds4

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

tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (PubChem CID 137053888) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
PubChem CID137053888
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Nametert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(C(=O)NCc5ccc(F)cc5)cccc4nn23)CC1
InChIInChI=1S/C28H30FN5O4/c1-28(2,3)38-27(37)33-13-11-18(12-14-33)22-15-23(35)31-25-24-20(5-4-6-21(24)32-34(22)25)26(36)30-16-17-7-9-19(29)10-8-17/h4-10,15,18H,11-14,16H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyPGZFZASSHKHXSM-UHFFFAOYSA-N
XLogP4.36
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[10-(dimethylcarbamoyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066334
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-(2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
CID 136962861
tert-butyl 4-[10-(tert-butylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137054009
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-[(5-fluoro-1,2-dihydropyridin-2-yl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066344
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-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 136962702
tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066394
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-[(5-cyano-2-pyridinyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 145178239
tert-butyl 4-[10-[(3-nitrobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (CID 137053888) is tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(C(=O)NCc5ccc(F)cc5)cccc4nn23)CC1.
What is the InChIKey of tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The InChIKey is PGZFZASSHKHXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-28(2,3)38-27(37)33-13-11-18(12-14-33)22-15-23(35)31-25-24-20(5-4-6-21(24)32-34(22)25)26(36)30-16-17-7-9-19(29)10-8-17/h4-10,15,18H,11-14,16H2,1-3H3,(H,30,36)(H,31,35).
What are the key properties of tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate has a molecular weight of 519.58 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137053888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).