4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid

C34H32F3N7O5 — CID 67128220

IUPAC4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cc(NC(=O)c3ccc(C(=O)O)cc3)cc(Nc3cc(C(F)(F)F)ccn3)n2)ccn1
InChIInChI=1S/C34H32F3N7O5/c1-33(2,3)49-32(48)44-18-24-16-25(44)17-43(24)29-12-21(8-10-39-29)26-14-23(40-30(45)19-4-6-20(7-5-19)31(46)47)15-28(41-26)42-27-13-22(9-11-38-27)34(35,36)37/h4-15,24-25H,16-18H2,1-3H3,(H,46,47)(H2,38,40,41,42,45)/t24-,25-/m0/s1
InChIKeyBEMNKXFWSKECEX-DQEYMECFSA-N
MW675.67 g/mol
LogP6.45
Rot. Bonds7

About 4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid

4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid (PubChem CID 67128220) has the molecular formula C34H32F3N7O5 and a molecular weight of 675.67 g/mol. Its IUPAC name is 4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid
PubChem CID67128220
Molecular FormulaC34H32F3N7O5
Molecular Weight675.67 g/mol
Exact Mass675.24
IUPAC Name4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cc(NC(=O)c3ccc(C(=O)O)cc3)cc(Nc3cc(C(F)(F)F)ccn3)n2)ccn1
InChIInChI=1S/C34H32F3N7O5/c1-33(2,3)49-32(48)44-18-24-16-25(44)17-43(24)29-12-21(8-10-39-29)26-14-23(40-30(45)19-4-6-20(7-5-19)31(46)47)15-28(41-26)42-27-13-22(9-11-38-27)34(35,36)37/h4-15,24-25H,16-18H2,1-3H3,(H,46,47)(H2,38,40,41,42,45)/t24-,25-/m0/s1
InChIKeyBEMNKXFWSKECEX-DQEYMECFSA-N
XLogP6.45
TPSA149.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.67
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid (CID 67128220) is 4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cc(NC(=O)c3ccc(C(=O)O)cc3)cc(Nc3cc(C(F)(F)F)ccn3)n2)ccn1.
What is the InChIKey of 4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is BEMNKXFWSKECEX-DQEYMECFSA-N. The full InChI is InChI=1S/C34H32F3N7O5/c1-33(2,3)49-32(48)44-18-24-16-25(44)17-43(24)29-12-21(8-10-39-29)26-14-23(40-30(45)19-4-6-20(7-5-19)31(46)47)15-28(41-26)42-27-13-22(9-11-38-27)34(35,36)37/h4-15,24-25H,16-18H2,1-3H3,(H,46,47)(H2,38,40,41,42,45)/t24-,25-/m0/s1.
What are the key properties of 4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?
4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 675.67 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 67128220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).