tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate

C24H29FN6O3 — CID 156888251

IUPACtert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCn1cc2cc(NC(=O)c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3N)cc(F)c2n1
InChIInChI=1S/C24H29FN6O3/c1-24(2,3)34-23(33)31-9-7-30(8-10-31)17-5-6-20(26)18(13-17)22(32)27-16-11-15-14-29(4)28-21(15)19(25)12-16/h5-6,11-14H,7-10,26H2,1-4H3,(H,27,32)
InChIKeyQXIRASCQYUHKOJ-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 156888251) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID156888251
Molecular FormulaC24H29FN6O3
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Nametert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCn1cc2cc(NC(=O)c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3N)cc(F)c2n1
InChIInChI=1S/C24H29FN6O3/c1-24(2,3)34-23(33)31-9-7-30(8-10-31)17-5-6-20(26)18(13-17)22(32)27-16-11-15-14-29(4)28-21(15)19(25)12-16/h5-6,11-14H,7-10,26H2,1-4H3,(H,27,32)
InChIKeyQXIRASCQYUHKOJ-UHFFFAOYSA-N
XLogP3.60
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-[[5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]-4-methoxypyrimidin-2-yl]-methylamino]piperidine-1-carboxylate
CID 172551800
tert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
CID 159928481
tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 172551724
tert-butyl 4-[7-[(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylindazol-4-yl]piperazine-1-carboxylate
CID 167501543
tert-butyl 4-[4-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 67417372
tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate
CID 166173811
tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate
CID 123140701
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate
CID 165119122
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 67211605

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate (CID 156888251) is tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate is Cn1cc2cc(NC(=O)c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3N)cc(F)c2n1.
What is the InChIKey of tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is QXIRASCQYUHKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-24(2,3)34-23(33)31-9-7-30(8-10-31)17-5-6-20(26)18(13-17)22(32)27-16-11-15-14-29(4)28-21(15)19(25)12-16/h5-6,11-14H,7-10,26H2,1-4H3,(H,27,32).
What are the key properties of tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 156888251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).