2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C20H26F3N5O2 — CID 146401844

IUPAC2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCN1C[C@@H](NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C20H26F3N5O2/c1-19(2,12-30-17-15(20(21,22)23)6-5-7-24-17)18(29)26-16-11-27(3)10-14(16)13-8-25-28(4)9-13/h5-9,14,16H,10-12H2,1-4H3,(H,26,29)/t14-,16+/m0/s1
InChIKeyXKSSCJORQSQAED-GOEBONIOSA-N
MW425.46 g/mol
LogP2.45
Rot. Bonds6

About 2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 146401844) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID146401844
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC Name2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCN1C[C@@H](NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C20H26F3N5O2/c1-19(2,12-30-17-15(20(21,22)23)6-5-7-24-17)18(29)26-16-11-27(3)10-14(16)13-8-25-28(4)9-13/h5-9,14,16H,10-12H2,1-4H3,(H,26,29)/t14-,16+/m0/s1
InChIKeyXKSSCJORQSQAED-GOEBONIOSA-N
XLogP2.45
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11045457, Example 110
CID 146401856
US11045457, Example 30
CID 146402428
US11045457, Example 33
CID 146422009
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 155791891
US11045457, Example 139
CID 146401826
US11045457, Example 37
CID 146401828
US11045457, Example 105
CID 146401832
US11045457, Example 35
CID 146401833
US11045457, Example 148
CID 146401889
US11045457, Example 160
CID 146401890
US11045457, Example 138
CID 146401892
US11045457, Example 173
CID 146401894

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 146401844) is 2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is CN1C[C@@H](NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)[C@H](c2cnn(C)c2)C1.
What is the InChIKey of 2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is XKSSCJORQSQAED-GOEBONIOSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-19(2,12-30-17-15(20(21,22)23)6-5-7-24-17)18(29)26-16-11-27(3)10-14(16)13-8-25-28(4)9-13/h5-9,14,16H,10-12H2,1-4H3,(H,26,29)/t14-,16+/m0/s1.
What are the key properties of 2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 425.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(3S,4R)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 146401844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).