[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone

C24H17F6N5O — CID 146480323

IUPAC[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CC[C@H]2N1C(=O)c1c(C(F)(F)F)nc2ccccn12
InChIInChI=1S/C24H17F6N5O/c1-33-20(11-8-14(25)18(27)15(26)9-11)13-10-12-5-6-16(19(13)32-33)35(12)23(36)21-22(24(28,29)30)31-17-4-2-3-7-34(17)21/h2-4,7-9,12,16H,5-6,10H2,1H3/t12-,16+/m0/s1
InChIKeyNIFNKYLOKUDJMA-BLLLJJGKSA-N
MW505.42 g/mol
LogP5.07
Rot. Bonds2

About [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone

[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone (PubChem CID 146480323) has the molecular formula C24H17F6N5O and a molecular weight of 505.42 g/mol. Its IUPAC name is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone
PubChem CID146480323
Molecular FormulaC24H17F6N5O
Molecular Weight505.42 g/mol
Exact Mass505.13
IUPAC Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CC[C@H]2N1C(=O)c1c(C(F)(F)F)nc2ccccn12
InChIInChI=1S/C24H17F6N5O/c1-33-20(11-8-14(25)18(27)15(26)9-11)13-10-12-5-6-16(19(13)32-33)35(12)23(36)21-22(24(28,29)30)31-17-4-2-3-7-34(17)21/h2-4,7-9,12,16H,5-6,10H2,1H3/t12-,16+/m0/s1
InChIKeyNIFNKYLOKUDJMA-BLLLJJGKSA-N
XLogP5.07
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 55.07
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 [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone?
The IUPAC name of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone (CID 146480323) is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone.
What is the SMILES notation for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone?
The canonical SMILES for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CC[C@H]2N1C(=O)c1c(C(F)(F)F)nc2ccccn12.
What is the InChIKey of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone?
The InChIKey is NIFNKYLOKUDJMA-BLLLJJGKSA-N. The full InChI is InChI=1S/C24H17F6N5O/c1-33-20(11-8-14(25)18(27)15(26)9-11)13-10-12-5-6-16(19(13)32-33)35(12)23(36)21-22(24(28,29)30)31-17-4-2-3-7-34(17)21/h2-4,7-9,12,16H,5-6,10H2,1H3/t12-,16+/m0/s1.
What are the key properties of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone?
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone has a molecular weight of 505.42 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone is sourced from PubChem (CID 146480323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).