(1-methylpyrrolo[2,3-b]pyridin-3-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

C25H22F3N5O — CID 146480577

IUPAC(1-methylpyrrolo[2,3-b]pyridin-3-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
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cn(C)c2ncccc12
InChIInChI=1S/C25H22F3N5O/c1-31-12-17(15-6-4-8-29-24(15)31)25(34)33-14-5-3-7-20(33)22-16(11-14)23(32(2)30-22)13-9-18(26)21(28)19(27)10-13/h4,6,8-10,12,14,20H,3,5,7,11H2,1-2H3/t14-,20+/m0/s1
InChIKeyDDLKOLSDQUNKHU-VBKZILBWSA-N
MW465.48 g/mol
LogP4.68
Rot. Bonds2

About (1-methylpyrrolo[2,3-b]pyridin-3-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

(1-methylpyrrolo[2,3-b]pyridin-3-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 146480577) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is (1-methylpyrrolo[2,3-b]pyridin-3-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(1-methylpyrrolo[2,3-b]pyridin-3-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 CID146480577
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name(1-methylpyrrolo[2,3-b]pyridin-3-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
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cn(C)c2ncccc12
InChIInChI=1S/C25H22F3N5O/c1-31-12-17(15-6-4-8-29-24(15)31)25(34)33-14-5-3-7-20(33)22-16(11-14)23(32(2)30-22)13-9-18(26)21(28)19(27)10-13/h4,6,8-10,12,14,20H,3,5,7,11H2,1-2H3/t14-,20+/m0/s1
InChIKeyDDLKOLSDQUNKHU-VBKZILBWSA-N
XLogP4.68
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-methylpyrrolo[2,3-b]pyridin-3-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

(1-methylpyrazolo[3,4-b]pyridin-4-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 146454927
[5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone
CID 153470511
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
CID 146454789
[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone
CID 160798606
[3-methyl-2-(triazol-2-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 146480391
(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
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 146491793
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 170121577
(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
(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
[(1S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(1,5-naphthyridin-3-yl)methanone
CID 146491688
(2-fluoro-4-methoxyphenyl)-[(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 146454942

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolo[2,3-b]pyridin-3-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 (1-methylpyrrolo[2,3-b]pyridin-3-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 146480577) is (1-methylpyrrolo[2,3-b]pyridin-3-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 (1-methylpyrrolo[2,3-b]pyridin-3-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 (1-methylpyrrolo[2,3-b]pyridin-3-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 Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cn(C)c2ncccc12.
What is the InChIKey of (1-methylpyrrolo[2,3-b]pyridin-3-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 DDLKOLSDQUNKHU-VBKZILBWSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-31-12-17(15-6-4-8-29-24(15)31)25(34)33-14-5-3-7-20(33)22-16(11-14)23(32(2)30-22)13-9-18(26)21(28)19(27)10-13/h4,6,8-10,12,14,20H,3,5,7,11H2,1-2H3/t14-,20+/m0/s1.
What are the key properties of (1-methylpyrrolo[2,3-b]pyridin-3-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?
(1-methylpyrrolo[2,3-b]pyridin-3-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 465.48 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolo[2,3-b]pyridin-3-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 146480577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).