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

C32H27ClF5N9O6 — CID 118277203

IUPAC2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic 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)-c2c(cnn2CC(=O)O)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26ClF2N9O4.C2HF3O2/c1-16-3-2-4-25(21-9-17(7-8-34-21)28-22(37-30(16)46)12-36-42(28)14-27(44)45)40-15-35-20(11-26(40)43)19-10-18(31)5-6-24(19)41-13-23(29(32)33)38-39-41;3-2(4,5)1(6)7/h5-13,15-16,25,29H,2-4,14H2,1H3,(H,37,46)(H,44,45);(H,6,7)/t16-,25+;/m1./s1
InChIKeyBEYRHKFHFOXCPW-VUJIODJZSA-N
MW764.07 g/mol
LogP5.41
Rot. Bonds6

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

2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118277203) has the molecular formula C32H27ClF5N9O6 and a molecular weight of 764.07 g/mol. Its IUPAC name is 2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID118277203
Molecular FormulaC32H27ClF5N9O6
Molecular Weight764.07 g/mol
Exact Mass763.17
IUPAC Name2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic 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)-c2c(cnn2CC(=O)O)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26ClF2N9O4.C2HF3O2/c1-16-3-2-4-25(21-9-17(7-8-34-21)28-22(37-30(16)46)12-36-42(28)14-27(44)45)40-15-35-20(11-26(40)43)19-10-18(31)5-6-24(19)41-13-23(29(32)33)38-39-41;3-2(4,5)1(6)7/h5-13,15-16,25,29H,2-4,14H2,1H3,(H,37,46)(H,44,45);(H,6,7)/t16-,25+;/m1./s1
InChIKeyBEYRHKFHFOXCPW-VUJIODJZSA-N
XLogP5.41
TPSA200.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.07
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 118277203) is 2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic 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)-c2c(cnn2CC(=O)O)NC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BEYRHKFHFOXCPW-VUJIODJZSA-N. The full InChI is InChI=1S/C30H26ClF2N9O4.C2HF3O2/c1-16-3-2-4-25(21-9-17(7-8-34-21)28-22(37-30(16)46)12-36-42(28)14-27(44)45)40-15-35-20(11-26(40)43)19-10-18(31)5-6-24(19)41-13-23(29(32)33)38-39-41;3-2(4,5)1(6)7/h5-13,15-16,25,29H,2-4,14H2,1H3,(H,37,46)(H,44,45);(H,6,7)/t16-,25+;/m1./s1.
What are the key properties of 2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 764.07 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118277203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).