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

C27H22ClF5N6O4 — CID 118277134

IUPAC(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2[nH]ncc2NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21ClF2N6O2.C2HF3O2/c1-13-3-2-4-20(17-9-14(7-8-29-17)24-19(11-31-33-24)32-25(13)36)34-12-30-18(10-21(34)35)22-16(27)6-5-15(26)23(22)28;3-2(4,5)1(6)7/h5-13,20H,2-4H2,1H3,(H,31,33)(H,32,36);(H,6,7)/t13-,20+;/m1./s1
InChIKeyNTGLAWWVSXCKRQ-MFGVPAKVSA-N
MW624.95 g/mol
LogP5.61
Rot. Bonds2

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

(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid (PubChem CID 118277134) has the molecular formula C27H22ClF5N6O4 and a molecular weight of 624.95 g/mol. Its IUPAC name is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
PubChem CID118277134
Molecular FormulaC27H22ClF5N6O4
Molecular Weight624.95 g/mol
Exact Mass624.13
IUPAC Name(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2[nH]ncc2NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21ClF2N6O2.C2HF3O2/c1-13-3-2-4-20(17-9-14(7-8-29-17)24-19(11-31-33-24)32-25(13)36)34-12-30-18(10-21(34)35)22-16(27)6-5-15(26)23(22)28;3-2(4,5)1(6)7/h5-13,20H,2-4H2,1H3,(H,31,33)(H,32,36);(H,6,7)/t13-,20+;/m1./s1
InChIKeyNTGLAWWVSXCKRQ-MFGVPAKVSA-N
XLogP5.61
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.95
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 118277525
(9R,13S)-13-[4-(5-chloro-2-hydroxyphenyl)-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 118277310
(9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 118277186
(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 126618032
(9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 118277634
(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118287574
[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamic acid
CID 146440710
(9R,13S)-13-[4-(5-chloro-2-pyridin-2-ylphenyl)-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 118278005
13-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 167038909
(9R,13S)-13-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118286911
(9R,13S)-13-[4-[5-chloro-2-(thiadiazol-4-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 118277247
(10R,14S)-14-[4-[5-chloro-2-(trifluoromethoxy)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118287660

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid (CID 118277134) is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid is C[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2[nH]ncc2NC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is NTGLAWWVSXCKRQ-MFGVPAKVSA-N. The full InChI is InChI=1S/C25H21ClF2N6O2.C2HF3O2/c1-13-3-2-4-20(17-9-14(7-8-29-17)24-19(11-31-33-24)32-25(13)36)34-12-30-18(10-21(34)35)22-16(27)6-5-15(26)23(22)28;3-2(4,5)1(6)7/h5-13,20H,2-4H2,1H3,(H,31,33)(H,32,36);(H,6,7)/t13-,20+;/m1./s1.
What are the key properties of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 624.95 g/mol, XLogP of 5.61, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118277134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).