6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide

C26H34N6O2 — CID 118043198

IUPAC6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
SMILESC=CC(=O)N(C)[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)C1
InChIInChI=1S/C26H34N6O2/c1-3-24(33)30(2)21-13-17-32(18-21)23-11-10-22(25(27)34)26(29-23)28-20-8-6-19(7-9-20)12-16-31-14-4-5-15-31/h3,6-11,21H,1,4-5,12-18H2,2H3,(H2,27,34)(H,28,29)/t21-/m0/s1
InChIKeyAAZLLXXSMCDQCH-NRFANRHFSA-N
MW462.60 g/mol
LogP2.79
Rot. Bonds9

About 6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide

6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide (PubChem CID 118043198) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
PubChem CID118043198
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
SMILESC=CC(=O)N(C)[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)C1
InChIInChI=1S/C26H34N6O2/c1-3-24(33)30(2)21-13-17-32(18-21)23-11-10-22(25(27)34)26(29-23)28-20-8-6-19(7-9-20)12-16-31-14-4-5-15-31/h3,6-11,21H,1,4-5,12-18H2,2H3,(H2,27,34)(H,28,29)/t21-/m0/s1
InChIKeyAAZLLXXSMCDQCH-NRFANRHFSA-N
XLogP2.79
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of 6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide (CID 118043198) is 6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide is C=CC(=O)N(C)[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)C1.
What is the InChIKey of 6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The InChIKey is AAZLLXXSMCDQCH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-3-24(33)30(2)21-13-17-32(18-21)23-11-10-22(25(27)34)26(29-23)28-20-8-6-19(7-9-20)12-16-31-14-4-5-15-31/h3,6-11,21H,1,4-5,12-18H2,2H3,(H2,27,34)(H,28,29)/t21-/m0/s1.
What are the key properties of 6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 118043198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).