5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide

C28H28FN5O4 — CID 90343786

IUPAC5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide
SMILESCOCc1cc2c(ccn2C(N)=O)cc1Oc1ccnc(NC(=O)c2ccc(C3(F)CCNCC3)cc2)c1
InChIInChI=1S/C28H28FN5O4/c1-37-17-20-14-23-19(7-13-34(23)27(30)36)15-24(20)38-22-6-10-32-25(16-22)33-26(35)18-2-4-21(5-3-18)28(29)8-11-31-12-9-28/h2-7,10,13-16,31H,8-9,11-12,17H2,1H3,(H2,30,36)(H,32,33,35)
InChIKeyPJUBUQNKGXSTOO-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.70
Rot. Bonds7

About 5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide

5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide (PubChem CID 90343786) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide.

Molecular Properties

Compound Name5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide
PubChem CID90343786
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide
SMILESCOCc1cc2c(ccn2C(N)=O)cc1Oc1ccnc(NC(=O)c2ccc(C3(F)CCNCC3)cc2)c1
InChIInChI=1S/C28H28FN5O4/c1-37-17-20-14-23-19(7-13-34(23)27(30)36)15-24(20)38-22-6-10-32-25(16-22)33-26(35)18-2-4-21(5-3-18)28(29)8-11-31-12-9-28/h2-7,10,13-16,31H,8-9,11-12,17H2,1H3,(H2,30,36)(H,32,33,35)
InChIKeyPJUBUQNKGXSTOO-UHFFFAOYSA-N
XLogP4.70
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide?
The IUPAC name of 5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide (CID 90343786) is 5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide.
What is the SMILES notation for 5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide?
The canonical SMILES for 5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide is COCc1cc2c(ccn2C(N)=O)cc1Oc1ccnc(NC(=O)c2ccc(C3(F)CCNCC3)cc2)c1.
What is the InChIKey of 5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide?
The InChIKey is PJUBUQNKGXSTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-37-17-20-14-23-19(7-13-34(23)27(30)36)15-24(20)38-22-6-10-32-25(16-22)33-26(35)18-2-4-21(5-3-18)28(29)8-11-31-12-9-28/h2-7,10,13-16,31H,8-9,11-12,17H2,1H3,(H2,30,36)(H,32,33,35).
What are the key properties of 5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide?
5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide has a molecular weight of 517.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-(4-fluoropiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(methoxymethyl)indole-1-carboxamide is sourced from PubChem (CID 90343786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).