2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C19H29FN6O2 — CID 110045503

IUPAC2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCOC1)NC1CCN(c2ncccc2F)C1
InChIInChI=1S/C19H29FN6O2/c1-25(2)17(27)11-23-19(22-10-14-6-9-28-13-14)24-15-5-8-26(12-15)18-16(20)4-3-7-21-18/h3-4,7,14-15H,5-6,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyOZNRSRQULHGUMP-UHFFFAOYSA-N
MW392.48 g/mol
LogP0.46
Rot. Bonds6

About 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110045503) has the molecular formula C19H29FN6O2 and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110045503
Molecular FormulaC19H29FN6O2
Molecular Weight392.48 g/mol
Exact Mass392.23
IUPAC Name2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCOC1)NC1CCN(c2ncccc2F)C1
InChIInChI=1S/C19H29FN6O2/c1-25(2)17(27)11-23-19(22-10-14-6-9-28-13-14)24-15-5-8-26(12-15)18-16(20)4-3-7-21-18/h3-4,7,14-15H,5-6,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyOZNRSRQULHGUMP-UHFFFAOYSA-N
XLogP0.46
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045309
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045308
2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045494
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045470
2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058669
N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 110042124
1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110058662
2-[[[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046628
2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039155
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045280
2-[[[[1-(2-fluorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049272
2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110045271

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110045503) is 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCC1CCOC1)NC1CCN(c2ncccc2F)C1.
What is the InChIKey of 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is OZNRSRQULHGUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN6O2/c1-25(2)17(27)11-23-19(22-10-14-6-9-28-13-14)24-15-5-8-26(12-15)18-16(20)4-3-7-21-18/h3-4,7,14-15H,5-6,8-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 392.48 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).