N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide

C21H22F2N10OS — CID 118180365

IUPACN-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
SMILESC/N=C/N=C(\N)[C@H](C)NC(=O)c1cc(-n2nnnc2C(C)(F)F)c2ncc(-c3ccc(C)s3)n2c1
InChIInChI=1S/C21H22F2N10OS/c1-11-5-6-16(35-11)15-8-26-18-14(33-20(21(3,22)23)29-30-31-33)7-13(9-32(15)18)19(34)28-12(2)17(24)27-10-25-4/h5-10,12H,1-4H3,(H,28,34)(H2,24,25,27)/t12-/m0/s1
InChIKeyNOKACWPMUVAQPJ-LBPRGKRZSA-N
MW500.54 g/mol
LogP2.59
Rot. Bonds7

About N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide

N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 118180365) has the molecular formula C21H22F2N10OS and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
PubChem CID118180365
Molecular FormulaC21H22F2N10OS
Molecular Weight500.54 g/mol
Exact Mass500.17
IUPAC NameN-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
SMILESC/N=C/N=C(\N)[C@H](C)NC(=O)c1cc(-n2nnnc2C(C)(F)F)c2ncc(-c3ccc(C)s3)n2c1
InChIInChI=1S/C21H22F2N10OS/c1-11-5-6-16(35-11)15-8-26-18-14(33-20(21(3,22)23)29-30-31-33)7-13(9-32(15)18)19(34)28-12(2)17(24)27-10-25-4/h5-10,12H,1-4H3,(H,28,34)(H2,24,25,27)/t12-/m0/s1
InChIKeyNOKACWPMUVAQPJ-LBPRGKRZSA-N
XLogP2.59
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide (CID 118180365) is N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide is C/N=C/N=C(\N)[C@H](C)NC(=O)c1cc(-n2nnnc2C(C)(F)F)c2ncc(-c3ccc(C)s3)n2c1.
What is the InChIKey of N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide?
The InChIKey is NOKACWPMUVAQPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22F2N10OS/c1-11-5-6-16(35-11)15-8-26-18-14(33-20(21(3,22)23)29-30-31-33)7-13(9-32(15)18)19(34)28-12(2)17(24)27-10-25-4/h5-10,12H,1-4H3,(H,28,34)(H2,24,25,27)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide?
N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-(methyliminomethylimino)propan-2-yl]-8-[5-(1,1-difluoroethyl)tetrazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 118180365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).