3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid

C29H28FN5O6 — CID 90342123

IUPAC3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid
SMILESCNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C(=O)O)CC5F)cc4)c3)c(OC)cc21
InChIInChI=1S/C29H28FN5O6/c1-31-28(37)35-12-8-19-13-25(24(40-2)15-23(19)35)41-20-7-10-32-26(14-20)33-27(36)18-5-3-17(4-6-18)21-9-11-34(29(38)39)16-22(21)30/h3-8,10,12-15,21-22H,9,11,16H2,1-2H3,(H,31,37)(H,38,39)(H,32,33,36)
InChIKeyFBDUEJGOUNFBKD-UHFFFAOYSA-N
MW561.57 g/mol
LogP5.08
Rot. Bonds6

About 3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid

3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 90342123) has the molecular formula C29H28FN5O6 and a molecular weight of 561.57 g/mol. Its IUPAC name is 3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid
PubChem CID90342123
Molecular FormulaC29H28FN5O6
Molecular Weight561.57 g/mol
Exact Mass561.20
IUPAC Name3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid
SMILESCNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C(=O)O)CC5F)cc4)c3)c(OC)cc21
InChIInChI=1S/C29H28FN5O6/c1-31-28(37)35-12-8-19-13-25(24(40-2)15-23(19)35)41-20-7-10-32-26(14-20)33-27(36)18-5-3-17(4-6-18)21-9-11-34(29(38)39)16-22(21)30/h3-8,10,12-15,21-22H,9,11,16H2,1-2H3,(H,31,37)(H,38,39)(H,32,33,36)
InChIKeyFBDUEJGOUNFBKD-UHFFFAOYSA-N
XLogP5.08
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid (CID 90342123) is 3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid is CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C(=O)O)CC5F)cc4)c3)c(OC)cc21.
What is the InChIKey of 3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid?
The InChIKey is FBDUEJGOUNFBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O6/c1-31-28(37)35-12-8-19-13-25(24(40-2)15-23(19)35)41-20-7-10-32-26(14-20)33-27(36)18-5-3-17(4-6-18)21-9-11-34(29(38)39)16-22(21)30/h3-8,10,12-15,21-22H,9,11,16H2,1-2H3,(H,31,37)(H,38,39)(H,32,33,36).
What are the key properties of 3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid?
3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 561.57 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[[4-[6-methoxy-1-(methylcarbamoyl)indol-5-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90342123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).