6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C30H27Cl2F4N9O3 — CID 118277188

IUPAC6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26Cl2FN9O.C2HF3O2/c1-16-4-3-5-22(19-10-17(8-9-32-19)28-21(33-12-16)13-35-38(28)2)39-15-34-20(11-25(39)41)26-23(7-6-18(29)27(26)31)40-14-24(30)36-37-40;3-2(4,5)1(6)7/h6-11,13-16,22,33H,3-5,12H2,1-2H3;(H,6,7)/t16-,22+;/m1./s1
InChIKeySIVIDDGAAJSKLK-DHIMAAOOSA-N
MW708.50 g/mol
LogP6.19
Rot. Bonds3

About 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid

6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 118277188) has the molecular formula C30H27Cl2F4N9O3 and a molecular weight of 708.50 g/mol. Its IUPAC name is 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID118277188
Molecular FormulaC30H27Cl2F4N9O3
Molecular Weight708.50 g/mol
Exact Mass707.16
IUPAC Name6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26Cl2FN9O.C2HF3O2/c1-16-4-3-5-22(19-10-17(8-9-32-19)28-21(33-12-16)13-35-38(28)2)39-15-34-20(11-25(39)41)26-23(7-6-18(29)27(26)31)40-14-24(30)36-37-40;3-2(4,5)1(6)7/h6-11,13-16,22,33H,3-5,12H2,1-2H3;(H,6,7)/t16-,22+;/m1./s1
InChIKeySIVIDDGAAJSKLK-DHIMAAOOSA-N
XLogP6.19
TPSA145.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.50
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 118277188) is 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid is C[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is SIVIDDGAAJSKLK-DHIMAAOOSA-N. The full InChI is InChI=1S/C28H26Cl2FN9O.C2HF3O2/c1-16-4-3-5-22(19-10-17(8-9-32-19)28-21(33-12-16)13-35-38(28)2)39-15-34-20(11-25(39)41)26-23(7-6-18(29)27(26)31)40-14-24(30)36-37-40;3-2(4,5)1(6)7/h6-11,13-16,22,33H,3-5,12H2,1-2H3;(H,6,7)/t16-,22+;/m1./s1.
What are the key properties of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 708.50 g/mol, XLogP of 6.19, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118277188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).