tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

C26H29FN8O3S — CID 169109065

IUPACtert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccncc4F)s3)cc21
InChIInChI=1S/C26H29FN8O3S/c1-26(2,3)38-25(37)35-9-4-5-19(35)23(36)29-8-10-34-15-32-18-13-30-22(11-20(18)34)33-24-31-14-21(39-24)16-6-7-28-12-17(16)27/h6-7,11-15,19H,4-5,8-10H2,1-3H3,(H,29,36)(H,30,31,33)
InChIKeyFNCZIMDXOIPCMC-UHFFFAOYSA-N
MW552.64 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 169109065) has the molecular formula C26H29FN8O3S and a molecular weight of 552.64 g/mol. Its IUPAC name is tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID169109065
Molecular FormulaC26H29FN8O3S
Molecular Weight552.64 g/mol
Exact Mass552.21
IUPAC Nametert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccncc4F)s3)cc21
InChIInChI=1S/C26H29FN8O3S/c1-26(2,3)38-25(37)35-9-4-5-19(35)23(36)29-8-10-34-15-32-18-13-30-22(11-20(18)34)33-24-31-14-21(39-24)16-6-7-28-12-17(16)27/h6-7,11-15,19H,4-5,8-10H2,1-3H3,(H,29,36)(H,30,31,33)
InChIKeyFNCZIMDXOIPCMC-UHFFFAOYSA-N
XLogP4.35
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 169109065) is tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccncc4F)s3)cc21.
What is the InChIKey of tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FNCZIMDXOIPCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O3S/c1-26(2,3)38-25(37)35-9-4-5-19(35)23(36)29-8-10-34-15-32-18-13-30-22(11-20(18)34)33-24-31-14-21(39-24)16-6-7-28-12-17(16)27/h6-7,11-15,19H,4-5,8-10H2,1-3H3,(H,29,36)(H,30,31,33).
What are the key properties of tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 552.64 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169109065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).