6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid

C27H27FN4O6 — CID 23512130

IUPAC6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCOc1cc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1F
InChIInChI=1S/C27H27FN4O6/c1-37-23-13-17(8-10-22(23)31-27(36)30-21-7-3-2-6-20(21)28)14-25(33)32-12-4-5-19(32)16-38-24-11-9-18(15-29-24)26(34)35/h2-3,6-11,13,15,19H,4-5,12,14,16H2,1H3,(H,34,35)(H2,30,31,36)
InChIKeyNZDNEKOUPYOPSR-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.18
Rot. Bonds9

About 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid

6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 23512130) has the molecular formula C27H27FN4O6 and a molecular weight of 522.53 g/mol. Its IUPAC name is 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID23512130
Molecular FormulaC27H27FN4O6
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC Name6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCOc1cc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1F
InChIInChI=1S/C27H27FN4O6/c1-37-23-13-17(8-10-22(23)31-27(36)30-21-7-3-2-6-20(21)28)14-25(33)32-12-4-5-19(32)16-38-24-11-9-18(15-29-24)26(34)35/h2-3,6-11,13,15,19H,4-5,12,14,16H2,1H3,(H,34,35)(H2,30,31,36)
InChIKeyNZDNEKOUPYOPSR-UHFFFAOYSA-N
XLogP4.18
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid (CID 23512130) is 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid is COc1cc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1F.
What is the InChIKey of 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is NZDNEKOUPYOPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O6/c1-37-23-13-17(8-10-22(23)31-27(36)30-21-7-3-2-6-20(21)28)14-25(33)32-12-4-5-19(32)16-38-24-11-9-18(15-29-24)26(34)35/h2-3,6-11,13,15,19H,4-5,12,14,16H2,1H3,(H,34,35)(H2,30,31,36).
What are the key properties of 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid?
6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 522.53 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 23512130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).