2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide

C22H21F2N7O — CID 123235386

IUPAC2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide
SMILES[H]/N=C(\C(=O)Nc1cnccn1)c1cc(-c2cncc(CN3CCC(F)(F)C3)c2)ccc1N
InChIInChI=1S/C22H21F2N7O/c23-22(24)3-6-31(13-22)12-14-7-16(10-28-9-14)15-1-2-18(25)17(8-15)20(26)21(32)30-19-11-27-4-5-29-19/h1-2,4-5,7-11,26H,3,6,12-13,25H2,(H,29,30,32)/b26-20-
InChIKeyAUNHZTKEGYHZHU-QOMWVZHYSA-N
MW437.45 g/mol
LogP2.97
Rot. Bonds6

About 2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide

2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide (PubChem CID 123235386) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide.

Molecular Properties

Compound Name2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide
PubChem CID123235386
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide
SMILES[H]/N=C(\C(=O)Nc1cnccn1)c1cc(-c2cncc(CN3CCC(F)(F)C3)c2)ccc1N
InChIInChI=1S/C22H21F2N7O/c23-22(24)3-6-31(13-22)12-14-7-16(10-28-9-14)15-1-2-18(25)17(8-15)20(26)21(32)30-19-11-27-4-5-29-19/h1-2,4-5,7-11,26H,3,6,12-13,25H2,(H,29,30,32)/b26-20-
InChIKeyAUNHZTKEGYHZHU-QOMWVZHYSA-N
XLogP2.97
TPSA120.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(4-fluoro-3-pyridinyl)-2-iminoacetamide
CID 166774270
N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine
CID 142333500
2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide
CID 123585940
5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide
CID 166774319
2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
CID 123383091
2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide
CID 123817839
2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane
CID 144929396
6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide
CID 142333845
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide
CID 118381933
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-oxo-1H-pyridin-3-yl)-1H-indazole-3-carboxamide
CID 89450929
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89458974
N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89451047

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide?
The IUPAC name of 2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide (CID 123235386) is 2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide.
What is the SMILES notation for 2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide?
The canonical SMILES for 2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide is [H]/N=C(\C(=O)Nc1cnccn1)c1cc(-c2cncc(CN3CCC(F)(F)C3)c2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide?
The InChIKey is AUNHZTKEGYHZHU-QOMWVZHYSA-N. The full InChI is InChI=1S/C22H21F2N7O/c23-22(24)3-6-31(13-22)12-14-7-16(10-28-9-14)15-1-2-18(25)17(8-15)20(26)21(32)30-19-11-27-4-5-29-19/h1-2,4-5,7-11,26H,3,6,12-13,25H2,(H,29,30,32)/b26-20-.
What are the key properties of 2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide?
2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide has a molecular weight of 437.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide is sourced from PubChem (CID 123235386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).