(14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one

C23H23F3N8O — CID 167053003

IUPAC(14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
SMILESO=C1[C@@H]2CCCN2c2nc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc3c2N1CCC3
InChIInChI=1S/C23H23F3N8O/c24-23(25,26)18-6-5-14(9-27-18)12-32-13-15(11-29-32)10-28-22-30-16-3-1-8-34-19(16)20(31-22)33-7-2-4-17(33)21(34)35/h5-6,9,11,13,17H,1-4,7-8,10,12H2,(H,28,30,31)/t17-/m0/s1
InChIKeyNDURRDANRMDKJS-KRWDZBQOSA-N
MW484.49 g/mol
LogP3.01
Rot. Bonds5

About (14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one

(14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one (PubChem CID 167053003) has the molecular formula C23H23F3N8O and a molecular weight of 484.49 g/mol. Its IUPAC name is (14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one.

Molecular Properties

Compound Name(14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
PubChem CID167053003
Molecular FormulaC23H23F3N8O
Molecular Weight484.49 g/mol
Exact Mass484.19
IUPAC Name(14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
SMILESO=C1[C@@H]2CCCN2c2nc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc3c2N1CCC3
InChIInChI=1S/C23H23F3N8O/c24-23(25,26)18-6-5-14(9-27-18)12-32-13-15(11-29-32)10-28-22-30-16-3-1-8-34-19(16)20(31-22)33-7-2-4-17(33)21(34)35/h5-6,9,11,13,17H,1-4,7-8,10,12H2,(H,28,30,31)/t17-/m0/s1
InChIKeyNDURRDANRMDKJS-KRWDZBQOSA-N
XLogP3.01
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one?
The IUPAC name of (14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one (CID 167053003) is (14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one.
What is the SMILES notation for (14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one?
The canonical SMILES for (14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one is O=C1[C@@H]2CCCN2c2nc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc3c2N1CCC3.
What is the InChIKey of (14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one?
The InChIKey is NDURRDANRMDKJS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23F3N8O/c24-23(25,26)18-6-5-14(9-27-18)12-32-13-15(11-29-32)10-28-22-30-16-3-1-8-34-19(16)20(31-22)33-7-2-4-17(33)21(34)35/h5-6,9,11,13,17H,1-4,7-8,10,12H2,(H,28,30,31)/t17-/m0/s1.
What are the key properties of (14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one?
(14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one has a molecular weight of 484.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one is sourced from PubChem (CID 167053003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).