(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine

C24H22F2N4OS — CID 172592984

IUPAC(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine
SMILESC[C@@H]1CN(c2cc(-c3ccc(F)cc3F)c3sccc3n2)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C24H22F2N4OS/c1-14-11-29(13-22(31-14)15-10-27-30(12-15)17-3-4-17)23-9-19(24-21(28-23)6-7-32-24)18-5-2-16(25)8-20(18)26/h2,5-10,12,14,17,22H,3-4,11,13H2,1H3/t14-,22-/m1/s1
InChIKeyMJHYCUZEMJZIJS-JLCFBVMHSA-N
MW452.53 g/mol
LogP5.74
Rot. Bonds4

About (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine

(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine (PubChem CID 172592984) has the molecular formula C24H22F2N4OS and a molecular weight of 452.53 g/mol. Its IUPAC name is (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine.

Molecular Properties

Compound Name(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine
PubChem CID172592984
Molecular FormulaC24H22F2N4OS
Molecular Weight452.53 g/mol
Exact Mass452.15
IUPAC Name(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine
SMILESC[C@@H]1CN(c2cc(-c3ccc(F)cc3F)c3sccc3n2)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C24H22F2N4OS/c1-14-11-29(13-22(31-14)15-10-27-30(12-15)17-3-4-17)23-9-19(24-21(28-23)6-7-32-24)18-5-2-16(25)8-20(18)26/h2,5-10,12,14,17,22H,3-4,11,13H2,1H3/t14-,22-/m1/s1
InChIKeyMJHYCUZEMJZIJS-JLCFBVMHSA-N
XLogP5.74
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine?
The IUPAC name of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine (CID 172592984) is (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine.
What is the SMILES notation for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine?
The canonical SMILES for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine is C[C@@H]1CN(c2cc(-c3ccc(F)cc3F)c3sccc3n2)C[C@H](c2cnn(C3CC3)c2)O1.
What is the InChIKey of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine?
The InChIKey is MJHYCUZEMJZIJS-JLCFBVMHSA-N. The full InChI is InChI=1S/C24H22F2N4OS/c1-14-11-29(13-22(31-14)15-10-27-30(12-15)17-3-4-17)23-9-19(24-21(28-23)6-7-32-24)18-5-2-16(25)8-20(18)26/h2,5-10,12,14,17,22H,3-4,11,13H2,1H3/t14-,22-/m1/s1.
What are the key properties of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine?
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine has a molecular weight of 452.53 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)thieno[3,2-b]pyridin-5-yl]-6-methylmorpholine is sourced from PubChem (CID 172592984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).