(3-chloro-2-methoxy-4-pyridinyl)-[(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

C23H20ClF3N4O2 — CID 146480789

IUPAC(3-chloro-2-methoxy-4-pyridinyl)-[(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
SMILESCOc1nccc(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c1Cl
InChIInChI=1S/C23H20ClF3N4O2/c1-30-21(11-8-15(25)19(27)16(26)9-11)14-10-12-4-3-5-17(20(14)29-30)31(12)23(32)13-6-7-28-22(33-2)18(13)24/h6-9,12,17H,3-5,10H2,1-2H3/t12-,17+/m0/s1
InChIKeyGPCOCNPXJURKLO-YVEFUNNKSA-N
MW476.89 g/mol
LogP4.85
Rot. Bonds3

About (3-chloro-2-methoxy-4-pyridinyl)-[(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

(3-chloro-2-methoxy-4-pyridinyl)-[(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 146480789) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is (3-chloro-2-methoxy-4-pyridinyl)-[(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(3-chloro-2-methoxy-4-pyridinyl)-[(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 CID146480789
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name(3-chloro-2-methoxy-4-pyridinyl)-[(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
SMILESCOc1nccc(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c1Cl
InChIInChI=1S/C23H20ClF3N4O2/c1-30-21(11-8-15(25)19(27)16(26)9-11)14-10-12-4-3-5-17(20(14)29-30)31(12)23(32)13-6-7-28-22(33-2)18(13)24/h6-9,12,17H,3-5,10H2,1-2H3/t12-,17+/m0/s1
InChIKeyGPCOCNPXJURKLO-YVEFUNNKSA-N
XLogP4.85
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-chloro-2-methoxy-4-pyridinyl)-[(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-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methoxyphenyl)methanone
CID 155549742
US11597728, Example 88
CID 146454763
US11597728, Example 300
CID 146480825
US11597728, Example 201
CID 168058590
US11597728, Example 202
CID 168058591
US11597728, Example 203
CID 168058592
US11597728, Example 204
CID 168058593
US11597728, Example 206
CID 168058595
US11597728, Example 294
CID 168058633
US11597728, Example 295
CID 168058634
US11597728, Example 296
CID 168058635
5-[(6-Chloro-3-pyridinyl)methyl]-2-(4-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 44589392

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methoxy-4-pyridinyl)-[(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 (3-chloro-2-methoxy-4-pyridinyl)-[(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 146480789) is (3-chloro-2-methoxy-4-pyridinyl)-[(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 (3-chloro-2-methoxy-4-pyridinyl)-[(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 (3-chloro-2-methoxy-4-pyridinyl)-[(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 COc1nccc(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c1Cl.
What is the InChIKey of (3-chloro-2-methoxy-4-pyridinyl)-[(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 GPCOCNPXJURKLO-YVEFUNNKSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c1-30-21(11-8-15(25)19(27)16(26)9-11)14-10-12-4-3-5-17(20(14)29-30)31(12)23(32)13-6-7-28-22(33-2)18(13)24/h6-9,12,17H,3-5,10H2,1-2H3/t12-,17+/m0/s1.
What are the key properties of (3-chloro-2-methoxy-4-pyridinyl)-[(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?
(3-chloro-2-methoxy-4-pyridinyl)-[(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 476.89 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methoxy-4-pyridinyl)-[(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 146480789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).