(5-chloro-6-methoxy-2-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 146480825

IUPAC(5-chloro-6-methoxy-2-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
SMILESCOc1nc(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)ccc1Cl
InChIInChI=1S/C23H20ClF3N4O2/c1-30-21(11-8-15(25)19(27)16(26)9-11)13-10-12-4-3-5-18(20(13)29-30)31(12)23(32)17-7-6-14(24)22(28-17)33-2/h6-9,12,18H,3-5,10H2,1-2H3/t12-,18+/m0/s1
InChIKeyXLYSMZFYUJDHMF-KPZWWZAWSA-N
MW476.89 g/mol
LogP4.85
Rot. Bonds3

About (5-chloro-6-methoxy-2-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

(5-chloro-6-methoxy-2-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 146480825) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is (5-chloro-6-methoxy-2-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(5-chloro-6-methoxy-2-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 CID146480825
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name(5-chloro-6-methoxy-2-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
SMILESCOc1nc(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)ccc1Cl
InChIInChI=1S/C23H20ClF3N4O2/c1-30-21(11-8-15(25)19(27)16(26)9-11)13-10-12-4-3-5-18(20(13)29-30)31(12)23(32)17-7-6-14(24)22(28-17)33-2/h6-9,12,18H,3-5,10H2,1-2H3/t12-,18+/m0/s1
InChIKeyXLYSMZFYUJDHMF-KPZWWZAWSA-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 (5-chloro-6-methoxy-2-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

US11597728, Example 298
CID 146480451
US11597728, Example 299
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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
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5-[(6-Chloro-3-pyridinyl)methyl]-2-(4-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
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(11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-11-methyl-4-(2-pyridylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366710
(4-((3-chloropyridin-2-yl)oxy)piperidin-1-yl)(1-methyl-3-phenyl-1H-pyrazol-5-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (5-chloro-6-methoxy-2-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 (5-chloro-6-methoxy-2-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 146480825) is (5-chloro-6-methoxy-2-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 (5-chloro-6-methoxy-2-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 (5-chloro-6-methoxy-2-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 COc1nc(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)ccc1Cl.
What is the InChIKey of (5-chloro-6-methoxy-2-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 XLYSMZFYUJDHMF-KPZWWZAWSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c1-30-21(11-8-15(25)19(27)16(26)9-11)13-10-12-4-3-5-18(20(13)29-30)31(12)23(32)17-7-6-14(24)22(28-17)33-2/h6-9,12,18H,3-5,10H2,1-2H3/t12-,18+/m0/s1.
What are the key properties of (5-chloro-6-methoxy-2-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?
(5-chloro-6-methoxy-2-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 (5-chloro-6-methoxy-2-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 146480825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).