(1-methylpyrrolo[2,3-b]pyridin-4-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 146480259

IUPAC(1-methylpyrrolo[2,3-b]pyridin-4-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)c1ccnc2c1ccn2C
InChIInChI=1S/C25H22F3N5O/c1-31-9-7-15-16(6-8-29-24(15)31)25(34)33-14-4-3-5-20(33)22-17(12-14)23(32(2)30-22)13-10-18(26)21(28)19(27)11-13/h6-11,14,20H,3-5,12H2,1-2H3/t14-,20+/m0/s1
InChIKeyHBAQDEJGMLYXRY-VBKZILBWSA-N
MW465.48 g/mol
LogP4.68
Rot. Bonds2

About (1-methylpyrrolo[2,3-b]pyridin-4-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-4-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 146480259) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is (1-methylpyrrolo[2,3-b]pyridin-4-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-4-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 CID146480259
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name(1-methylpyrrolo[2,3-b]pyridin-4-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)c1ccnc2c1ccn2C
InChIInChI=1S/C25H22F3N5O/c1-31-9-7-15-16(6-8-29-24(15)31)25(34)33-14-4-3-5-20(33)22-17(12-14)23(32(2)30-22)13-10-18(26)21(28)19(27)11-13/h6-11,14,20H,3-5,12H2,1-2H3/t14-,20+/m0/s1
InChIKeyHBAQDEJGMLYXRY-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'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolo[2,3-b]pyridin-4-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-4-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 146480259) is (1-methylpyrrolo[2,3-b]pyridin-4-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-4-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-4-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)c1ccnc2c1ccn2C.
What is the InChIKey of (1-methylpyrrolo[2,3-b]pyridin-4-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 HBAQDEJGMLYXRY-VBKZILBWSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-31-9-7-15-16(6-8-29-24(15)31)25(34)33-14-4-3-5-20(33)22-17(12-14)23(32(2)30-22)13-10-18(26)21(28)19(27)11-13/h6-11,14,20H,3-5,12H2,1-2H3/t14-,20+/m0/s1.
What are the key properties of (1-methylpyrrolo[2,3-b]pyridin-4-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-4-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-4-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 146480259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).