tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C33H41F4N5O4 — CID 137376743

IUPACtert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CC4CCC(C3)N4C(=O)OC(C)(C)C)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C33H41F4N5O4/c1-18-15-41(16-19(2)40(18)7)28-14-26(34)23(20-10-21-8-9-22(11-20)42(21)31(45)46-32(3,4)5)12-27(28)38-30(44)24-17-39(6)29(43)13-25(24)33(35,36)37/h10,12-14,17-19,21-22H,8-9,11,15-16H2,1-7H3,(H,38,44)/t18-,19+,21?,22?
InChIKeyCGAKXNPHSFHSGB-IVCWUUCSSA-N
MW647.71 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 137376743) has the molecular formula C33H41F4N5O4 and a molecular weight of 647.71 g/mol. Its IUPAC name is tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID137376743
Molecular FormulaC33H41F4N5O4
Molecular Weight647.71 g/mol
Exact Mass647.31
IUPAC Nametert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CC4CCC(C3)N4C(=O)OC(C)(C)C)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C33H41F4N5O4/c1-18-15-41(16-19(2)40(18)7)28-14-26(34)23(20-10-21-8-9-22(11-20)42(21)31(45)46-32(3,4)5)12-27(28)38-30(44)24-17-39(6)29(43)13-25(24)33(35,36)37/h10,12-14,17-19,21-22H,8-9,11,15-16H2,1-7H3,(H,38,44)/t18-,19+,21?,22?
InChIKeyCGAKXNPHSFHSGB-IVCWUUCSSA-N
XLogP5.88
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 137376743) is tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is C[C@@H]1CN(c2cc(F)c(C3=CC4CCC(C3)N4C(=O)OC(C)(C)C)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is CGAKXNPHSFHSGB-IVCWUUCSSA-N. The full InChI is InChI=1S/C33H41F4N5O4/c1-18-15-41(16-19(2)40(18)7)28-14-26(34)23(20-10-21-8-9-22(11-20)42(21)31(45)46-32(3,4)5)12-27(28)38-30(44)24-17-39(6)29(43)13-25(24)33(35,36)37/h10,12-14,17-19,21-22H,8-9,11,15-16H2,1-7H3,(H,38,44)/t18-,19+,21?,22?.
What are the key properties of tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 647.71 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 137376743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).