N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide

C21H31N5O2 — CID 146402076

IUPACN-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide
SMILESCc1cccnc1OCC(C)(C)C(=O)N[C@@H]1CN(C)C[C@H]1c1cnn(C)c1C
InChIInChI=1S/C21H31N5O2/c1-14-8-7-9-22-19(14)28-13-21(3,4)20(27)24-18-12-25(5)11-17(18)16-10-23-26(6)15(16)2/h7-10,17-18H,11-13H2,1-6H3,(H,24,27)/t17-,18+/m0/s1
InChIKeyRRKMDCKUPZCFKK-ZWKOTPCHSA-N
MW385.51 g/mol
LogP2.05
Rot. Bonds6

About N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide

N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide (PubChem CID 146402076) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide
PubChem CID146402076
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide
SMILESCc1cccnc1OCC(C)(C)C(=O)N[C@@H]1CN(C)C[C@H]1c1cnn(C)c1C
InChIInChI=1S/C21H31N5O2/c1-14-8-7-9-22-19(14)28-13-21(3,4)20(27)24-18-12-25(5)11-17(18)16-10-23-26(6)15(16)2/h7-10,17-18H,11-13H2,1-6H3,(H,24,27)/t17-,18+/m0/s1
InChIKeyRRKMDCKUPZCFKK-ZWKOTPCHSA-N
XLogP2.05
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide?
The IUPAC name of N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide (CID 146402076) is N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide.
What is the SMILES notation for N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide?
The canonical SMILES for N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide is Cc1cccnc1OCC(C)(C)C(=O)N[C@@H]1CN(C)C[C@H]1c1cnn(C)c1C.
What is the InChIKey of N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide?
The InChIKey is RRKMDCKUPZCFKK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-14-8-7-9-22-19(14)28-13-21(3,4)20(27)24-18-12-25(5)11-17(18)16-10-23-26(6)15(16)2/h7-10,17-18H,11-13H2,1-6H3,(H,24,27)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide?
N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide has a molecular weight of 385.51 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide is sourced from PubChem (CID 146402076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).