N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine

C25H22ClF3N4O2S — CID 159896350

IUPACN-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine
SMILESCC(NCc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](c3onc5c3CNCC5)C4)c2s1)C(F)(F)F
InChIInChI=1S/C25H22ClF3N4O2S/c1-12(25(27,28)29)32-10-15-9-20-24(36-15)16(2-5-31-20)17-8-14(26)6-13-7-21(34-22(13)17)23-18-11-30-4-3-19(18)33-35-23/h2,5-6,8-9,12,21,30,32H,3-4,7,10-11H2,1H3/t12?,21-/m1/s1
InChIKeyNVJVGICKSBJYBY-BLXYSHDZSA-N
MW534.99 g/mol
LogP5.97
Rot. Bonds5

About N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine

N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine (PubChem CID 159896350) has the molecular formula C25H22ClF3N4O2S and a molecular weight of 534.99 g/mol. Its IUPAC name is N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound NameN-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine
PubChem CID159896350
Molecular FormulaC25H22ClF3N4O2S
Molecular Weight534.99 g/mol
Exact Mass534.11
IUPAC NameN-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine
SMILESCC(NCc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](c3onc5c3CNCC5)C4)c2s1)C(F)(F)F
InChIInChI=1S/C25H22ClF3N4O2S/c1-12(25(27,28)29)32-10-15-9-20-24(36-15)16(2-5-31-20)17-8-14(26)6-13-7-21(34-22(13)17)23-18-11-30-4-3-19(18)33-35-23/h2,5-6,8-9,12,21,30,32H,3-4,7,10-11H2,1H3/t12?,21-/m1/s1
InChIKeyNVJVGICKSBJYBY-BLXYSHDZSA-N
XLogP5.97
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine (CID 159896350) is N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine is CC(NCc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](c3onc5c3CNCC5)C4)c2s1)C(F)(F)F.
What is the InChIKey of N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is NVJVGICKSBJYBY-BLXYSHDZSA-N. The full InChI is InChI=1S/C25H22ClF3N4O2S/c1-12(25(27,28)29)32-10-15-9-20-24(36-15)16(2-5-31-20)17-8-14(26)6-13-7-21(34-22(13)17)23-18-11-30-4-3-19(18)33-35-23/h2,5-6,8-9,12,21,30,32H,3-4,7,10-11H2,1H3/t12?,21-/m1/s1.
What are the key properties of N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine?
N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 534.99 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 159896350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).