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

C35H31FN8O5S — CID 135145705

IUPAC[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-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)NCc4cncnc4)cnc32)cc1
InChIInChI=1S/C35H31FN8O5S/c1-21-4-6-26(7-5-21)50(48,49)44-19-29(27-12-24(17-40-33(27)44)34(45)41-16-22-14-37-20-38-15-22)23-11-28-31(8-9-39-32(28)30(36)13-23)43-10-2-3-25(18-43)42-35(46)47/h4-9,11-15,17,19-20,25,42H,2-3,10,16,18H2,1H3,(H,41,45)(H,46,47)/t25-/m1/s1
InChIKeyRZDZIGFCZVLZCN-RUZDIDTESA-N
MW694.75 g/mol
LogP4.89
Rot. Bonds8

About [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-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-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 135145705) has the molecular formula C35H31FN8O5S and a molecular weight of 694.75 g/mol. Its IUPAC name is [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-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-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID135145705
Molecular FormulaC35H31FN8O5S
Molecular Weight694.75 g/mol
Exact Mass694.21
IUPAC Name[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-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)NCc4cncnc4)cnc32)cc1
InChIInChI=1S/C35H31FN8O5S/c1-21-4-6-26(7-5-21)50(48,49)44-19-29(27-12-24(17-40-33(27)44)34(45)41-16-22-14-37-20-38-15-22)23-11-28-31(8-9-39-32(28)30(36)13-23)43-10-2-3-25(18-43)42-35(46)47/h4-9,11-15,17,19-20,25,42H,2-3,10,16,18H2,1H3,(H,41,45)(H,46,47)/t25-/m1/s1
InChIKeyRZDZIGFCZVLZCN-RUZDIDTESA-N
XLogP4.89
TPSA172.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.75
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-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-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid (CID 135145705) is [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-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-(pyrimidin-5-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-(pyrimidin-5-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)NCc4cncnc4)cnc32)cc1.
What is the InChIKey of [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is RZDZIGFCZVLZCN-RUZDIDTESA-N. The full InChI is InChI=1S/C35H31FN8O5S/c1-21-4-6-26(7-5-21)50(48,49)44-19-29(27-12-24(17-40-33(27)44)34(45)41-16-22-14-37-20-38-15-22)23-11-28-31(8-9-39-32(28)30(36)13-23)43-10-2-3-25(18-43)42-35(46)47/h4-9,11-15,17,19-20,25,42H,2-3,10,16,18H2,1H3,(H,41,45)(H,46,47)/t25-/m1/s1.
What are the key properties of [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-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-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 694.75 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 135145705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).