(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid

C31H25ClF5N9O6 — CID 136969557

IUPAC(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H24ClF2N9O4.C2HF3O2/c1-15-3-2-4-24(20-10-17(7-8-33-20)41-25(35-28(15)43)11-21(37-41)29(44)45)39-14-34-19(12-26(39)42)18-9-16(30)5-6-23(18)40-13-22(27(31)32)36-38-40;3-2(4,5)1(6)7/h5-15,24,27H,2-4H2,1H3,(H,35,43)(H,44,45);(H,6,7)/t15-,24+;/m1./s1
InChIKeyMKOHLYHNPGLTJY-RTDWRWFYSA-N
MW750.04 g/mol
LogP5.34
Rot. Bonds5

About (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid

(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 136969557) has the molecular formula C31H25ClF5N9O6 and a molecular weight of 750.04 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID136969557
Molecular FormulaC31H25ClF5N9O6
Molecular Weight750.04 g/mol
Exact Mass749.15
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H24ClF2N9O4.C2HF3O2/c1-15-3-2-4-24(20-10-17(7-8-33-20)41-25(35-28(15)43)11-21(37-41)29(44)45)39-14-34-19(12-26(39)42)18-9-16(30)5-6-23(18)40-13-22(27(31)32)36-38-40;3-2(4,5)1(6)7/h5-15,24,27H,2-4H2,1H3,(H,35,43)(H,44,45);(H,6,7)/t15-,24+;/m1./s1
InChIKeyMKOHLYHNPGLTJY-RTDWRWFYSA-N
XLogP5.34
TPSA200.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.04
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 136969557) is (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MKOHLYHNPGLTJY-RTDWRWFYSA-N. The full InChI is InChI=1S/C29H24ClF2N9O4.C2HF3O2/c1-15-3-2-4-24(20-10-17(7-8-33-20)41-25(35-28(15)43)11-21(37-41)29(44)45)39-14-34-19(12-26(39)42)18-9-16(30)5-6-23(18)40-13-22(27(31)32)36-38-40;3-2(4,5)1(6)7/h5-15,24,27H,2-4H2,1H3,(H,35,43)(H,44,45);(H,6,7)/t15-,24+;/m1./s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 750.04 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136969557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).