tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H28F3N5O3 — CID 164564415

IUPACtert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H](NC(=O)c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc2n[nH]nc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H28F3N5O3/c1-14(17-6-5-7-18(21(17)27)23(28)29)30-24(35)19-12-16(13-20-22(19)32-33-31-20)15-8-10-34(11-9-15)25(36)37-26(2,3)4/h5-8,12-14,23H,9-11H2,1-4H3,(H,30,35)(H,31,32,33)/t14-/m1/s1
InChIKeyCGEOSKKKJUMDLX-CQSZACIVSA-N
MW515.54 g/mol
LogP5.55
Rot. Bonds5

About tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164564415) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID164564415
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Nametert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H](NC(=O)c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc2n[nH]nc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H28F3N5O3/c1-14(17-6-5-7-18(21(17)27)23(28)29)30-24(35)19-12-16(13-20-22(19)32-33-31-20)15-8-10-34(11-9-15)25(36)37-26(2,3)4/h5-8,12-14,23H,9-11H2,1-4H3,(H,30,35)(H,31,32,33)/t14-/m1/s1
InChIKeyCGEOSKKKJUMDLX-CQSZACIVSA-N
XLogP5.55
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide
CID 167151118
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
tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate
CID 164564377
tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 147221176
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole-7-carboxamide
CID 162762200
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1H-indole-7-carboxamide
CID 162762537
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate
CID 165115980
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@@H](NC(=O)c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc2n[nH]nc12)c1cccc(C(F)F)c1F.
What is the InChIKey of tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CGEOSKKKJUMDLX-CQSZACIVSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-14(17-6-5-7-18(21(17)27)23(28)29)30-24(35)19-12-16(13-20-22(19)32-33-31-20)15-8-10-34(11-9-15)25(36)37-26(2,3)4/h5-8,12-14,23H,9-11H2,1-4H3,(H,30,35)(H,31,32,33)/t14-/m1/s1.
What are the key properties of tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 515.54 g/mol, XLogP of 5.55, 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]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164564415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).