N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C20H30N6O — CID 91922908

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CN(Cc3cccnc3)C[C@H]2CN(C)C)n1
InChIInChI=1S/C20H30N6O/c1-15-8-16(2)26(23-15)14-20(27)22-19-13-25(12-18(19)11-24(3)4)10-17-6-5-7-21-9-17/h5-9,18-19H,10-14H2,1-4H3,(H,22,27)/t18-,19-/m1/s1
InChIKeyVXWFBILNYWUPKU-RTBURBONSA-N
MW370.50 g/mol
LogP1.07
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 91922908) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID91922908
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CN(Cc3cccnc3)C[C@H]2CN(C)C)n1
InChIInChI=1S/C20H30N6O/c1-15-8-16(2)26(23-15)14-20(27)22-19-13-25(12-18(19)11-24(3)4)10-17-6-5-7-21-9-17/h5-9,18-19H,10-14H2,1-4H3,(H,22,27)/t18-,19-/m1/s1
InChIKeyVXWFBILNYWUPKU-RTBURBONSA-N
XLogP1.07
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.07
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-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 91922908) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is Cc1cc(C)n(CC(=O)N[C@@H]2CN(Cc3cccnc3)C[C@H]2CN(C)C)n1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is VXWFBILNYWUPKU-RTBURBONSA-N. The full InChI is InChI=1S/C20H30N6O/c1-15-8-16(2)26(23-15)14-20(27)22-19-13-25(12-18(19)11-24(3)4)10-17-6-5-7-21-9-17/h5-9,18-19H,10-14H2,1-4H3,(H,22,27)/t18-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 370.50 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 91922908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).