(2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide

C30H26FN5O4S — CID 86290973

IUPAC(2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
SMILESCOc1cc2c(cc1Nc1nc3ccc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)cn3n1)CCS2(=O)=O
InChIInChI=1S/C30H26FN5O4S/c1-18(19-3-8-23(31)9-4-19)29(37)32-24-10-5-20(6-11-24)22-7-12-28-34-30(35-36(28)17-22)33-25-15-21-13-14-41(38,39)27(21)16-26(25)40-2/h3-12,15-18H,13-14H2,1-2H3,(H,32,37)(H,33,35)/t18-/m1/s1
InChIKeyHONFZOXFDLJMIV-GOSISDBHSA-N
MW571.63 g/mol
LogP5.36
Rot. Bonds7

About (2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide

(2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide (PubChem CID 86290973) has the molecular formula C30H26FN5O4S and a molecular weight of 571.63 g/mol. Its IUPAC name is (2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
PubChem CID86290973
Molecular FormulaC30H26FN5O4S
Molecular Weight571.63 g/mol
Exact Mass571.17
IUPAC Name(2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
SMILESCOc1cc2c(cc1Nc1nc3ccc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)cn3n1)CCS2(=O)=O
InChIInChI=1S/C30H26FN5O4S/c1-18(19-3-8-23(31)9-4-19)29(37)32-24-10-5-20(6-11-24)22-7-12-28-34-30(35-36(28)17-22)33-25-15-21-13-14-41(38,39)27(21)16-26(25)40-2/h3-12,15-18H,13-14H2,1-2H3,(H,32,37)(H,33,35)/t18-/m1/s1
InChIKeyHONFZOXFDLJMIV-GOSISDBHSA-N
XLogP5.36
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?
The IUPAC name of (2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide (CID 86290973) is (2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?
The canonical SMILES for (2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide is COc1cc2c(cc1Nc1nc3ccc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)cn3n1)CCS2(=O)=O.
What is the InChIKey of (2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?
The InChIKey is HONFZOXFDLJMIV-GOSISDBHSA-N. The full InChI is InChI=1S/C30H26FN5O4S/c1-18(19-3-8-23(31)9-4-19)29(37)32-24-10-5-20(6-11-24)22-7-12-28-34-30(35-36(28)17-22)33-25-15-21-13-14-41(38,39)27(21)16-26(25)40-2/h3-12,15-18H,13-14H2,1-2H3,(H,32,37)(H,33,35)/t18-/m1/s1.
What are the key properties of (2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?
(2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide has a molecular weight of 571.63 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluorophenyl)-N-[4-[2-[(6-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide is sourced from PubChem (CID 86290973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).