tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate

C26H30F3N5O3 — CID 164564377

IUPACtert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate
SMILESC[C@@H](NC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2cn[nH]c12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H30F3N5O3/c1-15(18-6-5-7-19(21(18)27)23(28)29)31-24(35)20-13-17(12-16-14-30-32-22(16)20)33-8-10-34(11-9-33)25(36)37-26(2,3)4/h5-7,12-15,23H,8-11H2,1-4H3,(H,30,32)(H,31,35)/t15-/m1/s1
InChIKeyIKWBGQAZAVZEHF-OAHLLOKOSA-N
MW517.55 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate (PubChem CID 164564377) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate
PubChem CID164564377
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Nametert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate
SMILESC[C@@H](NC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2cn[nH]c12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H30F3N5O3/c1-15(18-6-5-7-19(21(18)27)23(28)29)31-24(35)20-13-17(12-16-14-30-32-22(16)20)33-8-10-34(11-9-33)25(36)37-26(2,3)4/h5-7,12-15,23H,8-11H2,1-4H3,(H,30,32)(H,31,35)/t15-/m1/s1
InChIKeyIKWBGQAZAVZEHF-OAHLLOKOSA-N
XLogP5.19
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(7-fluoro-1H-indazol-5-yl)piperazine-1-carboxylate
CID 168902473
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole-7-carboxamide
CID 162762200
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 164918596
tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164564415
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164596208
2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide
CID 170630178
dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
CID 142327290
tert-butyl 4-[3-[[(1R)-1-[4-[(4-fluorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]phenyl]ethyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 177196916
tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate
CID 171571887
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate (CID 164564377) is tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate is C[C@@H](NC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2cn[nH]c12)c1cccc(C(F)F)c1F.
What is the InChIKey of tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate?
The InChIKey is IKWBGQAZAVZEHF-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-15(18-6-5-7-19(21(18)27)23(28)29)31-24(35)20-13-17(12-16-14-30-32-22(16)20)33-8-10-34(11-9-33)25(36)37-26(2,3)4/h5-7,12-15,23H,8-11H2,1-4H3,(H,30,32)(H,31,35)/t15-/m1/s1.
What are the key properties of tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate has a molecular weight of 517.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164564377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).