2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide

C22H22F2N6O2 — CID 139350159

IUPAC2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C(F)F)COC3)c2)nc(C2CC2)n1
InChIInChI=1S/C22H22F2N6O2/c1-13-7-17(28-19(26-13)14-5-6-14)20(31)27-16-4-2-3-15(8-16)22(10-32-11-22)9-18-29-25-12-30(18)21(23)24/h2-4,7-8,12,14,21H,5-6,9-11H2,1H3,(H,27,31)
InChIKeyCIJYINOKYZPCLG-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.41
Rot. Bonds7

About 2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide

2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 139350159) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide
PubChem CID139350159
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C(F)F)COC3)c2)nc(C2CC2)n1
InChIInChI=1S/C22H22F2N6O2/c1-13-7-17(28-19(26-13)14-5-6-14)20(31)27-16-4-2-3-15(8-16)22(10-32-11-22)9-18-29-25-12-30(18)21(23)24/h2-4,7-8,12,14,21H,5-6,9-11H2,1H3,(H,27,31)
InChIKeyCIJYINOKYZPCLG-UHFFFAOYSA-N
XLogP3.41
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide 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
2-cyclopropyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyrimidine-4-carboxamide
CID 139360604
Cbl-b-IN-1
CID 139360969
2-cyclopropyl-6-methyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyrimidine-4-carboxamide
CID 139360994
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-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
N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide
CID 155324601
2,5-dimethyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 139349505
2-cyclopropyl-6-methyl-N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]pyrimidine-4-carboxamide
CID 139349571
6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
CID 139349590
N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139349623

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide (CID 139350159) is 2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C(F)F)COC3)c2)nc(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is CIJYINOKYZPCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-13-7-17(28-19(26-13)14-5-6-14)20(31)27-16-4-2-3-15(8-16)22(10-32-11-22)9-18-29-25-12-30(18)21(23)24/h2-4,7-8,12,14,21H,5-6,9-11H2,1H3,(H,27,31).
What are the key properties of 2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide?
2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 139350159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).