tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C35H34F3N7O5 — CID 154260353

IUPACtert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)c3)c2)cc1
InChIInChI=1S/C35H34F3N7O5/c1-34(2,3)50-33(48)45-19-25-17-26(45)18-44(25)30-13-22(9-11-40-30)27-15-24(41-31(46)20-5-7-21(8-6-20)32(47)49-4)16-29(42-27)43-28-14-23(10-12-39-28)35(36,37)38/h5-16,25-26H,17-19H2,1-4H3,(H2,39,41,42,43,46)/t25-,26-/m0/s1
InChIKeyFDQNEYQHHMXCIZ-UIOOFZCWSA-N
MW689.70 g/mol
LogP6.54
Rot. Bonds7

About tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 154260353) has the molecular formula C35H34F3N7O5 and a molecular weight of 689.70 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID154260353
Molecular FormulaC35H34F3N7O5
Molecular Weight689.70 g/mol
Exact Mass689.26
IUPAC Nametert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)c3)c2)cc1
InChIInChI=1S/C35H34F3N7O5/c1-34(2,3)50-33(48)45-19-25-17-26(45)18-44(25)30-13-22(9-11-40-30)27-15-24(41-31(46)20-5-7-21(8-6-20)32(47)49-4)16-29(42-27)43-28-14-23(10-12-39-28)35(36,37)38/h5-16,25-26H,17-19H2,1-4H3,(H2,39,41,42,43,46)/t25-,26-/m0/s1
InChIKeyFDQNEYQHHMXCIZ-UIOOFZCWSA-N
XLogP6.54
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.70
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
methyl 2-[[4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]pyridine-4-carboxylate
CID 77107455
US9718828, Example, 107
CID 90323689
Benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
CID 78043516
methyl p-[N-(S)-1-[5-(trifluoromethyl)-2-pyridyl]-3-pyrrolidinylcarbamoyl]benzoate
CID 99874766
Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate
CID 11706577
Methyl 4-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]carbamoyl]benzoate
CID 57861574
6-(4-tert-Butoxycarbonyl-piperazin-1-yl)-2'-fluoro-3-phenyl-[2,4']bipyridinyl-4-carboxylic acid methyl ester
CID 58229724
4-[4-[4-(4-Methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836486
Tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]piperazine-1-carboxylate
CID 66836620
4-[[2-(2-Piperazin-1-ylpyridin-4-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-4-yl]carbamoyl]benzoic acid
CID 66836793

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 154260353) is tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)c1ccc(C(=O)Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)c3)c2)cc1.
What is the InChIKey of tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FDQNEYQHHMXCIZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C35H34F3N7O5/c1-34(2,3)50-33(48)45-19-25-17-26(45)18-44(25)30-13-22(9-11-40-30)27-15-24(41-31(46)20-5-7-21(8-6-20)32(47)49-4)16-29(42-27)43-28-14-23(10-12-39-28)35(36,37)38/h5-16,25-26H,17-19H2,1-4H3,(H2,39,41,42,43,46)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 689.70 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 154260353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).