[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid

C36H32FN7O5S — CID 135145634

IUPAC[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)O)C5)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1
InChIInChI=1S/C36H32FN7O5S/c1-22-6-8-27(9-7-22)50(48,49)44-21-30(28-15-25(19-40-34(28)44)35(45)41-18-23-4-2-11-38-17-23)24-14-29-32(10-12-39-33(29)31(37)16-24)43-13-3-5-26(20-43)42-36(46)47/h2,4,6-12,14-17,19,21,26,42H,3,5,13,18,20H2,1H3,(H,41,45)(H,46,47)/t26-/m1/s1
InChIKeyQKXNQKSXKOVXPK-AREMUKBSSA-N
MW693.76 g/mol
LogP5.50
Rot. Bonds8

About [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid

[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 135145634) has the molecular formula C36H32FN7O5S and a molecular weight of 693.76 g/mol. Its IUPAC name is [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID135145634
Molecular FormulaC36H32FN7O5S
Molecular Weight693.76 g/mol
Exact Mass693.22
IUPAC Name[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)O)C5)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1
InChIInChI=1S/C36H32FN7O5S/c1-22-6-8-27(9-7-22)50(48,49)44-21-30(28-15-25(19-40-34(28)44)35(45)41-18-23-4-2-11-38-17-23)24-14-29-32(10-12-39-33(29)31(37)16-24)43-13-3-5-26(20-43)42-36(46)47/h2,4,6-12,14-17,19,21,26,42H,3,5,13,18,20H2,1H3,(H,41,45)(H,46,47)/t26-/m1/s1
InChIKeyQKXNQKSXKOVXPK-AREMUKBSSA-N
XLogP5.50
TPSA159.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.76
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid (CID 135145634) is [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)O)C5)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1.
What is the InChIKey of [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is QKXNQKSXKOVXPK-AREMUKBSSA-N. The full InChI is InChI=1S/C36H32FN7O5S/c1-22-6-8-27(9-7-22)50(48,49)44-21-30(28-15-25(19-40-34(28)44)35(45)41-18-23-4-2-11-38-17-23)24-14-29-32(10-12-39-33(29)31(37)16-24)43-13-3-5-26(20-43)42-36(46)47/h2,4,6-12,14-17,19,21,26,42H,3,5,13,18,20H2,1H3,(H,41,45)(H,46,47)/t26-/m1/s1.
What are the key properties of [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid?
[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 693.76 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 135145634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).