tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C37H35FN6O4S — CID 90408202

IUPACtert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCCN(C(=O)OC(C)(C)C)C3)cc3c(-c4ccc5ccn(Cc6cncc(F)c6)c5n4)ccnc32)cc1
InChIInChI=1S/C37H35FN6O4S/c1-24-7-10-29(11-8-24)49(46,47)44-33(27-6-5-16-43(23-27)36(45)48-37(2,3)4)19-31-30(13-15-40-35(31)44)32-12-9-26-14-17-42(34(26)41-32)22-25-18-28(38)21-39-20-25/h6-15,17-21H,5,16,22-23H2,1-4H3
InChIKeyWHQSABNOBFEIHX-UHFFFAOYSA-N
MW678.79 g/mol
LogP7.21
Rot. Bonds6

About tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90408202) has the molecular formula C37H35FN6O4S and a molecular weight of 678.79 g/mol. Its IUPAC name is tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90408202
Molecular FormulaC37H35FN6O4S
Molecular Weight678.79 g/mol
Exact Mass678.24
IUPAC Nametert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCCN(C(=O)OC(C)(C)C)C3)cc3c(-c4ccc5ccn(Cc6cncc(F)c6)c5n4)ccnc32)cc1
InChIInChI=1S/C37H35FN6O4S/c1-24-7-10-29(11-8-24)49(46,47)44-33(27-6-5-16-43(23-27)36(45)48-37(2,3)4)19-31-30(13-15-40-35(31)44)32-12-9-26-14-17-42(34(26)41-32)22-25-18-28(38)21-39-20-25/h6-15,17-21H,5,16,22-23H2,1-4H3
InChIKeyWHQSABNOBFEIHX-UHFFFAOYSA-N
XLogP7.21
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90408202) is tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(S(=O)(=O)n2c(C3=CCCN(C(=O)OC(C)(C)C)C3)cc3c(-c4ccc5ccn(Cc6cncc(F)c6)c5n4)ccnc32)cc1.
What is the InChIKey of tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WHQSABNOBFEIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6O4S/c1-24-7-10-29(11-8-24)49(46,47)44-33(27-6-5-16-43(23-27)36(45)48-37(2,3)4)19-31-30(13-15-40-35(31)44)32-12-9-26-14-17-42(34(26)41-32)22-25-18-28(38)21-39-20-25/h6-15,17-21H,5,16,22-23H2,1-4H3.
What are the key properties of tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 678.79 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90408202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).