tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

C33H37FN4O2S — CID 177172832

IUPACtert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCCC3c3cccc(F)c3)c2s1
InChIInChI=1S/C33H37FN4O2S/c1-22-19-28-31(41-22)30(38-14-6-9-29(38)24-7-5-8-25(34)20-24)21-27(35-28)23-10-12-26(13-11-23)36-15-17-37(18-16-36)32(39)40-33(2,3)4/h5,7-8,10-13,19-21,29H,6,9,14-18H2,1-4H3
InChIKeyKHBCKHWSMKTSKA-UHFFFAOYSA-N
MW572.75 g/mol
LogP7.81
Rot. Bonds4

About tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 177172832) has the molecular formula C33H37FN4O2S and a molecular weight of 572.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
PubChem CID177172832
Molecular FormulaC33H37FN4O2S
Molecular Weight572.75 g/mol
Exact Mass572.26
IUPAC Nametert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCCC3c3cccc(F)c3)c2s1
InChIInChI=1S/C33H37FN4O2S/c1-22-19-28-31(41-22)30(38-14-6-9-29(38)24-7-5-8-25(34)20-24)21-27(35-28)23-10-12-26(13-11-23)36-15-17-37(18-16-36)32(39)40-33(2,3)4/h5,7-8,10-13,19-21,29H,6,9,14-18H2,1-4H3
InChIKeyKHBCKHWSMKTSKA-UHFFFAOYSA-N
XLogP7.81
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177172753
tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173050
tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173027
tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 177172835
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate
CID 177266340
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxylate
CID 53396572
tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate
CID 141399453
tert-butyl 4-[2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
CID 90240395
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 177172832) is tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is Cc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCCC3c3cccc(F)c3)c2s1.
What is the InChIKey of tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is KHBCKHWSMKTSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O2S/c1-22-19-28-31(41-22)30(38-14-6-9-29(38)24-7-5-8-25(34)20-24)21-27(35-28)23-10-12-26(13-11-23)36-15-17-37(18-16-36)32(39)40-33(2,3)4/h5,7-8,10-13,19-21,29H,6,9,14-18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 572.75 g/mol, XLogP of 7.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 177172832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).