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

C31H25F4N5O4S — CID 86343713

IUPAC(2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(-c2ccc3nc(Nc4cc5c(cc4OCC(F)(F)F)S(=O)(=O)CC5)nn3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H25F4N5O4S/c1-18(19-2-7-23(32)8-3-19)29(41)36-24-9-4-20(5-10-24)22-6-11-28-38-30(39-40(28)16-22)37-25-14-21-12-13-45(42,43)27(21)15-26(25)44-17-31(33,34)35/h2-11,14-16,18H,12-13,17H2,1H3,(H,36,41)(H,37,39)/t18-/m1/s1
InChIKeyJQKSXVYRXBSNLB-GOSISDBHSA-N
MW639.63 g/mol
LogP6.29
Rot. Bonds8

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

(2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide (PubChem CID 86343713) has the molecular formula C31H25F4N5O4S and a molecular weight of 639.63 g/mol. Its IUPAC name is (2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide
PubChem CID86343713
Molecular FormulaC31H25F4N5O4S
Molecular Weight639.63 g/mol
Exact Mass639.16
IUPAC Name(2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(-c2ccc3nc(Nc4cc5c(cc4OCC(F)(F)F)S(=O)(=O)CC5)nn3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H25F4N5O4S/c1-18(19-2-7-23(32)8-3-19)29(41)36-24-9-4-20(5-10-24)22-6-11-28-38-30(39-40(28)16-22)37-25-14-21-12-13-45(42,43)27(21)15-26(25)44-17-31(33,34)35/h2-11,14-16,18H,12-13,17H2,1H3,(H,36,41)(H,37,39)/t18-/m1/s1
InChIKeyJQKSXVYRXBSNLB-GOSISDBHSA-N
XLogP6.29
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.63
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide (CID 86343713) is (2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(-c2ccc3nc(Nc4cc5c(cc4OCC(F)(F)F)S(=O)(=O)CC5)nn3c2)cc1)c1ccc(F)cc1.
What is the InChIKey of (2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide?
The InChIKey is JQKSXVYRXBSNLB-GOSISDBHSA-N. The full InChI is InChI=1S/C31H25F4N5O4S/c1-18(19-2-7-23(32)8-3-19)29(41)36-24-9-4-20(5-10-24)22-6-11-28-38-30(39-40(28)16-22)37-25-14-21-12-13-45(42,43)27(21)15-26(25)44-17-31(33,34)35/h2-11,14-16,18H,12-13,17H2,1H3,(H,36,41)(H,37,39)/t18-/m1/s1.
What are the key properties of (2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide?
(2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide has a molecular weight of 639.63 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[2-[[1,1-dioxo-6-(2,2,2-trifluoroethoxy)-2,3-dihydro-1-benzothiophen-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide is sourced from PubChem (CID 86343713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).