8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane

C21H28F2N8O2S — CID 144870432

IUPAC8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane
SMILESCC.Cc1ccc(-c2cnc3c(N(N)/C(=C\N)C(F)F)cc(C(=O)N[C@@H](C)C(=O)NN)cn23)s1
InChIInChI=1S/C19H22F2N8O2S.C2H6/c1-9-3-4-15(32-9)14-7-25-17-12(29(24)13(6-22)16(20)21)5-11(8-28(14)17)19(31)26-10(2)18(30)27-23;1-2/h3-8,10,16H,22-24H2,1-2H3,(H,26,31)(H,27,30);1-2H3/b13-6-;/t10-;/m0./s1
InChIKeyCEPTUFMBSITVKP-CMJSLVHPSA-N
MW494.57 g/mol
LogP2.25
Rot. Bonds7

About 8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane

8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane (PubChem CID 144870432) has the molecular formula C21H28F2N8O2S and a molecular weight of 494.57 g/mol. Its IUPAC name is 8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane.

Molecular Properties

Compound Name8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane
PubChem CID144870432
Molecular FormulaC21H28F2N8O2S
Molecular Weight494.57 g/mol
Exact Mass494.20
IUPAC Name8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane
SMILESCC.Cc1ccc(-c2cnc3c(N(N)/C(=C\N)C(F)F)cc(C(=O)N[C@@H](C)C(=O)NN)cn23)s1
InChIInChI=1S/C19H22F2N8O2S.C2H6/c1-9-3-4-15(32-9)14-7-25-17-12(29(24)13(6-22)16(20)21)5-11(8-28(14)17)19(31)26-10(2)18(30)27-23;1-2/h3-8,10,16H,22-24H2,1-2H3,(H,26,31)(H,27,30);1-2H3/b13-6-;/t10-;/m0./s1
InChIKeyCEPTUFMBSITVKP-CMJSLVHPSA-N
XLogP2.25
TPSA156.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane?
The IUPAC name of 8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane (CID 144870432) is 8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane.
What is the SMILES notation for 8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane?
The canonical SMILES for 8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane is CC.Cc1ccc(-c2cnc3c(N(N)/C(=C\N)C(F)F)cc(C(=O)N[C@@H](C)C(=O)NN)cn23)s1.
What is the InChIKey of 8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane?
The InChIKey is CEPTUFMBSITVKP-CMJSLVHPSA-N. The full InChI is InChI=1S/C19H22F2N8O2S.C2H6/c1-9-3-4-15(32-9)14-7-25-17-12(29(24)13(6-22)16(20)21)5-11(8-28(14)17)19(31)26-10(2)18(30)27-23;1-2/h3-8,10,16H,22-24H2,1-2H3,(H,26,31)(H,27,30);1-2H3/b13-6-;/t10-;/m0./s1.
What are the key properties of 8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane?
8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane has a molecular weight of 494.57 g/mol, XLogP of 2.25, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane is sourced from PubChem (CID 144870432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).