(7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C27H25F3N6O — CID 146480820

IUPAC(7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1cc2nc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cc(C3CC3)n2n1
InChIInChI=1S/C27H25F3N6O/c1-13-8-23-31-20(12-22(14-6-7-14)36(23)32-13)27(37)35-16-4-3-5-21(35)25-17(11-16)26(34(2)33-25)15-9-18(28)24(30)19(29)10-15/h8-10,12,14,16,21H,3-7,11H2,1-2H3/t16-,21+/m0/s1
InChIKeyHWMBLPHBACRLRY-HRAATJIYSA-N
MW506.53 g/mol
LogP5.03
Rot. Bonds3

About (7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

(7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146480820) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is (7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name(7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146480820
Molecular FormulaC27H25F3N6O
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name(7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1cc2nc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cc(C3CC3)n2n1
InChIInChI=1S/C27H25F3N6O/c1-13-8-23-31-20(12-22(14-6-7-14)36(23)32-13)27(37)35-16-4-3-5-21(35)25-17(11-16)26(34(2)33-25)15-9-18(28)24(30)19(29)10-15/h8-10,12,14,16,21H,3-7,11H2,1-2H3/t16-,21+/m0/s1
InChIKeyHWMBLPHBACRLRY-HRAATJIYSA-N
XLogP5.03
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone with MolForge

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Related Compounds

(2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454964
(5,6-dimethoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146455033
[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480788
(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480515
(2-methylimidazo[1,2-a]pyridin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455284
(3-chloro-5-fluoro-4-pyridinyl)-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480270
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-([1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
CID 146454903
(5-methoxy-4-methyl-3-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454958
(5-methylimidazo[1,2-a]pyridin-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480312
(2-chloroimidazo[1,2-a]pyridin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455279
(5-methylimidazo[1,2-a]pyridin-6-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454786
[3-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454976

Frequently Asked Questions

What is the IUPAC name of (7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of (7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146480820) is (7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for (7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for (7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cc1cc2nc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cc(C3CC3)n2n1.
What is the InChIKey of (7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is HWMBLPHBACRLRY-HRAATJIYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c1-13-8-23-31-20(12-22(14-6-7-14)36(23)32-13)27(37)35-16-4-3-5-21(35)25-17(11-16)26(34(2)33-25)15-9-18(28)24(30)19(29)10-15/h8-10,12,14,16,21H,3-7,11H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of (7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
(7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 506.53 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146480820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).