N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide

C27H17FN8OS — CID 171494620

IUPACN-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide
SMILESN#Cc1nc2c(C(=O)NCc3ccc(-n4c(-c5cccnc5N)nc5cccnc54)cc3)cc(F)cc2s1
InChIInChI=1S/C27H17FN8OS/c28-16-11-19(23-21(12-16)38-22(13-29)35-23)27(37)33-14-15-5-7-17(8-6-15)36-25(18-3-1-9-31-24(18)30)34-20-4-2-10-32-26(20)36/h1-12H,14H2,(H2,30,31)(H,33,37)
InChIKeyALZGIYUVPTUJLO-UHFFFAOYSA-N
MW520.55 g/mol
LogP4.62
Rot. Bonds5

About N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide

N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide (PubChem CID 171494620) has the molecular formula C27H17FN8OS and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide
PubChem CID171494620
Molecular FormulaC27H17FN8OS
Molecular Weight520.55 g/mol
Exact Mass520.12
IUPAC NameN-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide
SMILESN#Cc1nc2c(C(=O)NCc3ccc(-n4c(-c5cccnc5N)nc5cccnc54)cc3)cc(F)cc2s1
InChIInChI=1S/C27H17FN8OS/c28-16-11-19(23-21(12-16)38-22(13-29)35-23)27(37)33-14-15-5-7-17(8-6-15)36-25(18-3-1-9-31-24(18)30)34-20-4-2-10-32-26(20)36/h1-12H,14H2,(H2,30,31)(H,33,37)
InChIKeyALZGIYUVPTUJLO-UHFFFAOYSA-N
XLogP4.62
TPSA135.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018309
[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
2-(4-fluorophenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018313
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018572
US20230303553, Example 51
CID 169073871
N~7~-[3-(1-azepanyl)propyl]-2-phenylimidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018540
2-[[4-(6-Amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 134214785
US20230303553, Example 23
CID 169073861
US20230303553, Example 29
CID 169073870
US20230303553, Example 46
CID 169073879
US20230303553, Example 5
CID 169073893
US20230303553, Example 47
CID 169073897

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide (CID 171494620) is N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide is N#Cc1nc2c(C(=O)NCc3ccc(-n4c(-c5cccnc5N)nc5cccnc54)cc3)cc(F)cc2s1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?
The InChIKey is ALZGIYUVPTUJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN8OS/c28-16-11-19(23-21(12-16)38-22(13-29)35-23)27(37)33-14-15-5-7-17(8-6-15)36-25(18-3-1-9-31-24(18)30)34-20-4-2-10-32-26(20)36/h1-12H,14H2,(H2,30,31)(H,33,37).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?
N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide has a molecular weight of 520.55 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 171494620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).