13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C23H17ClF3N5O — CID 40838350

IUPAC13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H17ClF3N5O/c1-3-12(2)31-11-28-20-18(22(31)33)19-21(30-17-7-5-4-6-16(17)29-19)32(20)13-8-9-15(24)14(10-13)23(25,26)27/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyWSFZGFBXDNZLCK-LBPRGKRZSA-N
MW471.87 g/mol
LogP5.93
Rot. Bonds3

About 13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 40838350) has the molecular formula C23H17ClF3N5O and a molecular weight of 471.87 g/mol. Its IUPAC name is 13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID40838350
Molecular FormulaC23H17ClF3N5O
Molecular Weight471.87 g/mol
Exact Mass471.11
IUPAC Name13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H17ClF3N5O/c1-3-12(2)31-11-28-20-18(22(31)33)19-21(30-17-7-5-4-6-16(17)29-19)32(20)13-8-9-15(24)14(10-13)23(25,26)27/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyWSFZGFBXDNZLCK-LBPRGKRZSA-N
XLogP5.93
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.87
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 40838350) is 13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is WSFZGFBXDNZLCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H17ClF3N5O/c1-3-12(2)31-11-28-20-18(22(31)33)19-21(30-17-7-5-4-6-16(17)29-19)32(20)13-8-9-15(24)14(10-13)23(25,26)27/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of 13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 471.87 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 40838350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).