tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C41H40FN5O4S — CID 90030845

IUPACtert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccn(CCc4ccccc4)n3)c3cc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)cnc32)cc1
InChIInChI=1S/C41H40FN5O4S/c1-28-10-13-33(14-11-28)52(49,50)47-27-36(38-19-23-46(44-38)22-16-29-8-6-5-7-9-29)35-24-32(26-43-39(35)47)31-12-15-34(37(42)25-31)30-17-20-45(21-18-30)40(48)51-41(2,3)4/h5-15,17,19,23-27H,16,18,20-22H2,1-4H3
InChIKeyQWVGEOCHQUBVFG-UHFFFAOYSA-N
MW717.87 g/mol
LogP8.52
Rot. Bonds8

About tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90030845) has the molecular formula C41H40FN5O4S and a molecular weight of 717.87 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90030845
Molecular FormulaC41H40FN5O4S
Molecular Weight717.87 g/mol
Exact Mass717.28
IUPAC Nametert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccn(CCc4ccccc4)n3)c3cc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)cnc32)cc1
InChIInChI=1S/C41H40FN5O4S/c1-28-10-13-33(14-11-28)52(49,50)47-27-36(38-19-23-46(44-38)22-16-29-8-6-5-7-9-29)35-24-32(26-43-39(35)47)31-12-15-34(37(42)25-31)30-17-20-45(21-18-30)40(48)51-41(2,3)4/h5-15,17,19,23-27H,16,18,20-22H2,1-4H3
InChIKeyQWVGEOCHQUBVFG-UHFFFAOYSA-N
XLogP8.52
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90030845) is tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ccn(CCc4ccccc4)n3)c3cc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QWVGEOCHQUBVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40FN5O4S/c1-28-10-13-33(14-11-28)52(49,50)47-27-36(38-19-23-46(44-38)22-16-29-8-6-5-7-9-29)35-24-32(26-43-39(35)47)31-12-15-34(37(42)25-31)30-17-20-45(21-18-30)40(48)51-41(2,3)4/h5-15,17,19,23-27H,16,18,20-22H2,1-4H3.
What are the key properties of tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 717.87 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90030845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).