N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide

C21H28F3N5O3 — CID 146402024

IUPACN-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
SMILESCc1nn(C)cc1[C@@H]1CN(C)C[C@H]1NC(=O)C(C)(C)COc1ncccc1OC(F)(F)F
InChIInChI=1S/C21H28F3N5O3/c1-13-14(10-29(5)27-13)15-9-28(4)11-16(15)26-19(30)20(2,3)12-31-18-17(7-6-8-25-18)32-21(22,23)24/h6-8,10,15-16H,9,11-12H2,1-5H3,(H,26,30)/t15-,16+/m0/s1
InChIKeyHCQKSFFXWPTXIQ-JKSUJKDBSA-N
MW455.48 g/mol
LogP2.64
Rot. Bonds7

About N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide

N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide (PubChem CID 146402024) has the molecular formula C21H28F3N5O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
PubChem CID146402024
Molecular FormulaC21H28F3N5O3
Molecular Weight455.48 g/mol
Exact Mass455.21
IUPAC NameN-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
SMILESCc1nn(C)cc1[C@@H]1CN(C)C[C@H]1NC(=O)C(C)(C)COc1ncccc1OC(F)(F)F
InChIInChI=1S/C21H28F3N5O3/c1-13-14(10-29(5)27-13)15-9-28(4)11-16(15)26-19(30)20(2,3)12-31-18-17(7-6-8-25-18)32-21(22,23)24/h6-8,10,15-16H,9,11-12H2,1-5H3,(H,26,30)/t15-,16+/m0/s1
InChIKeyHCQKSFFXWPTXIQ-JKSUJKDBSA-N
XLogP2.64
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide (CID 146402024) is N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide is Cc1nn(C)cc1[C@@H]1CN(C)C[C@H]1NC(=O)C(C)(C)COc1ncccc1OC(F)(F)F.
What is the InChIKey of N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide?
The InChIKey is HCQKSFFXWPTXIQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H28F3N5O3/c1-13-14(10-29(5)27-13)15-9-28(4)11-16(15)26-19(30)20(2,3)12-31-18-17(7-6-8-25-18)32-21(22,23)24/h6-8,10,15-16H,9,11-12H2,1-5H3,(H,26,30)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide?
N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide has a molecular weight of 455.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 146402024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).