2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one

C21H18F3N5O2 — CID 139349724

IUPAC2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(ccnc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C21H18F3N5O2/c1-28-12-26-27-17(28)8-20(10-31-11-20)13-3-2-4-14(7-13)29-9-16-15(19(29)30)5-6-25-18(16)21(22,23)24/h2-7,12H,8-11H2,1H3
InChIKeySPHSOCXTOVIHHN-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.90
Rot. Bonds4

About 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 139349724) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID139349724
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(ccnc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C21H18F3N5O2/c1-28-12-26-27-17(28)8-20(10-31-11-20)13-3-2-4-14(7-13)29-9-16-15(19(29)30)5-6-25-18(16)21(22,23)24/h2-7,12H,8-11H2,1H3
InChIKeySPHSOCXTOVIHHN-UHFFFAOYSA-N
XLogP2.90
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

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Related Compounds

2-Cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl]phenyl]-4-pyrimidinecarboxamide
CID 139350084
Cbl-b-IN-1
CID 139360969
2-[1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]acetonitrile
CID 155190835
Cbl-b-IN-9
CID 167404364
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190644
4-cyclopropyl-6-[(1R)-1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155190672
6-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190697
(3R)-4,4-difluoro-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-3-carbonitrile
CID 155190791
6-[[(3S,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190796
6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
CID 155190798
4-cyclopropyl-6-[(1S)-1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155190819
2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190842

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 139349724) is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(ccnc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is SPHSOCXTOVIHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-28-12-26-27-17(28)8-20(10-31-11-20)13-3-2-4-14(7-13)29-9-16-15(19(29)30)5-6-25-18(16)21(22,23)24/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 429.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 139349724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).