N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine

C21H27FN4O4S — CID 172631549

IUPACN'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine
SMILESCOc1cc2ncc(-c3cc(F)c(OC)c(NCCN)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C21H27FN4O4S/c1-21(2,3)31(27,28)18-12-26-16(11-25-19(26)10-17(18)29-4)13-8-14(22)20(30-5)15(9-13)24-7-6-23/h8-12,24H,6-7,23H2,1-5H3
InChIKeyQPQBGAIVTZWKJH-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.10
Rot. Bonds7

About N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine

N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine (PubChem CID 172631549) has the molecular formula C21H27FN4O4S and a molecular weight of 450.54 g/mol. Its IUPAC name is N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine
PubChem CID172631549
Molecular FormulaC21H27FN4O4S
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC NameN'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine
SMILESCOc1cc2ncc(-c3cc(F)c(OC)c(NCCN)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C21H27FN4O4S/c1-21(2,3)31(27,28)18-12-26-16(11-25-19(26)10-17(18)29-4)13-8-14(22)20(30-5)15(9-13)24-7-6-23/h8-12,24H,6-7,23H2,1-5H3
InChIKeyQPQBGAIVTZWKJH-UHFFFAOYSA-N
XLogP3.10
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine?
The IUPAC name of N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine (CID 172631549) is N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine is COc1cc2ncc(-c3cc(F)c(OC)c(NCCN)c3)n2cc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine?
The InChIKey is QPQBGAIVTZWKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4S/c1-21(2,3)31(27,28)18-12-26-16(11-25-19(26)10-17(18)29-4)13-8-14(22)20(30-5)15(9-13)24-7-6-23/h8-12,24H,6-7,23H2,1-5H3.
What are the key properties of N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine?
N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine has a molecular weight of 450.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]ethane-1,2-diamine is sourced from PubChem (CID 172631549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).