tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

C31H33FN4O5S — CID 67349366

IUPACtert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#Cc2cc3nccc(Oc4ccc(NC(=O)C5(C(N)=O)CC5)cc4F)c3s2)CC1
InChIInChI=1S/C31H33FN4O5S/c1-30(2,3)41-29(39)36-15-10-19(11-16-36)5-4-6-21-18-23-26(42-21)25(9-14-34-23)40-24-8-7-20(17-22(24)32)35-28(38)31(12-13-31)27(33)37/h7-9,14,17-19H,5,10-13,15-16H2,1-3H3,(H2,33,37)(H,35,38)
InChIKeyDMOJWIOOJBKDCN-UHFFFAOYSA-N
MW592.69 g/mol
LogP5.82
Rot. Bonds6

About tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 67349366) has the molecular formula C31H33FN4O5S and a molecular weight of 592.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
PubChem CID67349366
Molecular FormulaC31H33FN4O5S
Molecular Weight592.69 g/mol
Exact Mass592.22
IUPAC Nametert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#Cc2cc3nccc(Oc4ccc(NC(=O)C5(C(N)=O)CC5)cc4F)c3s2)CC1
InChIInChI=1S/C31H33FN4O5S/c1-30(2,3)41-29(39)36-15-10-19(11-16-36)5-4-6-21-18-23-26(42-21)25(9-14-34-23)40-24-8-7-20(17-22(24)32)35-28(38)31(12-13-31)27(33)37/h7-9,14,17-19H,5,10-13,15-16H2,1-3H3,(H2,33,37)(H,35,38)
InChIKeyDMOJWIOOJBKDCN-UHFFFAOYSA-N
XLogP5.82
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 90315211
tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate
CID 67440535
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methoxypropanamide
CID 24983344
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 24983388
1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 126612694
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58830572
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide
CID 24983345
1-N'-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71097796
1-cyclopropyl-3-[3-fluoro-4-(2-methylthieno[3,2-b]pyridin-7-yl)oxyphenyl]urea
CID 71286419
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide
CID 24983322
tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate
CID 169150305
1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 67348672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 67349366) is tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#Cc2cc3nccc(Oc4ccc(NC(=O)C5(C(N)=O)CC5)cc4F)c3s2)CC1.
What is the InChIKey of tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The InChIKey is DMOJWIOOJBKDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5S/c1-30(2,3)41-29(39)36-15-10-19(11-16-36)5-4-6-21-18-23-26(42-21)25(9-14-34-23)40-24-8-7-20(17-22(24)32)35-28(38)31(12-13-31)27(33)37/h7-9,14,17-19H,5,10-13,15-16H2,1-3H3,(H2,33,37)(H,35,38).
What are the key properties of tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 592.69 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 67349366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).