N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide

C27H34N6O2 — CID 139333084

IUPACN-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide
SMILESC=CC[C@]1(N(C)C)CCN(c2ccnc(NC(=O)Cc3cccc(C4=CN(C)N(C)C4)c3)c2)C1=O
InChIInChI=1S/C27H34N6O2/c1-6-11-27(30(2)3)12-14-33(26(27)35)23-10-13-28-24(17-23)29-25(34)16-20-8-7-9-21(15-20)22-18-31(4)32(5)19-22/h6-10,13,15,17-18H,1,11-12,14,16,19H2,2-5H3,(H,28,29,34)/t27-/m0/s1
InChIKeyJWNKSJCIXDDYOU-MHZLTWQESA-N
MW474.61 g/mol
LogP3.01
Rot. Bonds8

About N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide

N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide (PubChem CID 139333084) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide
PubChem CID139333084
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC NameN-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide
SMILESC=CC[C@]1(N(C)C)CCN(c2ccnc(NC(=O)Cc3cccc(C4=CN(C)N(C)C4)c3)c2)C1=O
InChIInChI=1S/C27H34N6O2/c1-6-11-27(30(2)3)12-14-33(26(27)35)23-10-13-28-24(17-23)29-25(34)16-20-8-7-9-21(15-20)22-18-31(4)32(5)19-22/h6-10,13,15,17-18H,1,11-12,14,16,19H2,2-5H3,(H,28,29,34)/t27-/m0/s1
InChIKeyJWNKSJCIXDDYOU-MHZLTWQESA-N
XLogP3.01
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide?
The IUPAC name of N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide (CID 139333084) is N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide?
The canonical SMILES for N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide is C=CC[C@]1(N(C)C)CCN(c2ccnc(NC(=O)Cc3cccc(C4=CN(C)N(C)C4)c3)c2)C1=O.
What is the InChIKey of N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide?
The InChIKey is JWNKSJCIXDDYOU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34N6O2/c1-6-11-27(30(2)3)12-14-33(26(27)35)23-10-13-28-24(17-23)29-25(34)16-20-8-7-9-21(15-20)22-18-31(4)32(5)19-22/h6-10,13,15,17-18H,1,11-12,14,16,19H2,2-5H3,(H,28,29,34)/t27-/m0/s1.
What are the key properties of N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide?
N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide has a molecular weight of 474.61 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-(dimethylamino)-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1,2-dimethyl-3H-pyrazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 139333084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).