3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

C34H30FN7O3S — CID 135169341

IUPAC3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCCCC5)c4c3)c3cc(C(=O)NCc4cncnc4)cnc32)cc1
InChIInChI=1S/C34H30FN7O3S/c1-22-5-7-26(8-6-22)46(44,45)42-20-29(27-14-25(19-39-33(27)42)34(43)40-18-23-16-36-21-37-17-23)24-13-28-31(41-11-3-2-4-12-41)9-10-38-32(28)30(35)15-24/h5-10,13-17,19-21H,2-4,11-12,18H2,1H3,(H,40,43)
InChIKeyUNYBYLGTJYSQDO-UHFFFAOYSA-N
MW635.73 g/mol
LogP5.65
Rot. Bonds7

About 3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135169341) has the molecular formula C34H30FN7O3S and a molecular weight of 635.73 g/mol. Its IUPAC name is 3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135169341
Molecular FormulaC34H30FN7O3S
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCCCC5)c4c3)c3cc(C(=O)NCc4cncnc4)cnc32)cc1
InChIInChI=1S/C34H30FN7O3S/c1-22-5-7-26(8-6-22)46(44,45)42-20-29(27-14-25(19-39-33(27)42)34(43)40-18-23-16-36-21-37-17-23)24-13-28-31(41-11-3-2-4-12-41)9-10-38-32(28)30(35)15-24/h5-10,13-17,19-21H,2-4,11-12,18H2,1H3,(H,40,43)
InChIKeyUNYBYLGTJYSQDO-UHFFFAOYSA-N
XLogP5.65
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135169341) is 3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCCCC5)c4c3)c3cc(C(=O)NCc4cncnc4)cnc32)cc1.
What is the InChIKey of 3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is UNYBYLGTJYSQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O3S/c1-22-5-7-26(8-6-22)46(44,45)42-20-29(27-14-25(19-39-33(27)42)34(43)40-18-23-16-36-21-37-17-23)24-13-28-31(41-11-3-2-4-12-41)9-10-38-32(28)30(35)15-24/h5-10,13-17,19-21H,2-4,11-12,18H2,1H3,(H,40,43).
What are the key properties of 3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 635.73 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyrimidin-5-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135169341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).