1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

C31H31FN4O3S — CID 58474924

IUPAC1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1
InChIInChI=1S/C31H31FN4O3S/c1-35(2)22-10-12-36(18-22)31(38)21-6-7-25(34-17-21)29-16-26-30(40-29)28(9-11-33-26)39-27-8-5-20(15-24(27)32)14-23(37)13-19-3-4-19/h5-9,11,15-17,19,22H,3-4,10,12-14,18H2,1-2H3/t22-/m1/s1
InChIKeyZKJXVUPJLHYLIA-JOCHJYFZSA-N
MW558.68 g/mol
LogP5.98
Rot. Bonds9

About 1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 58474924) has the molecular formula C31H31FN4O3S and a molecular weight of 558.68 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
PubChem CID58474924
Molecular FormulaC31H31FN4O3S
Molecular Weight558.68 g/mol
Exact Mass558.21
IUPAC Name1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1
InChIInChI=1S/C31H31FN4O3S/c1-35(2)22-10-12-36(18-22)31(38)21-6-7-25(34-17-21)29-16-26-30(40-29)28(9-11-33-26)39-27-8-5-20(15-24(27)32)14-23(37)13-19-3-4-19/h5-9,11,15-17,19,22H,3-4,10,12-14,18H2,1-2H3/t22-/m1/s1
InChIKeyZKJXVUPJLHYLIA-JOCHJYFZSA-N
XLogP5.98
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 58474924) is 1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is CN(C)[C@@H]1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1.
What is the InChIKey of 1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The InChIKey is ZKJXVUPJLHYLIA-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H31FN4O3S/c1-35(2)22-10-12-36(18-22)31(38)21-6-7-25(34-17-21)29-16-26-30(40-29)28(9-11-33-26)39-27-8-5-20(15-24(27)32)14-23(37)13-19-3-4-19/h5-9,11,15-17,19,22H,3-4,10,12-14,18H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one has a molecular weight of 558.68 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[2-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is sourced from PubChem (CID 58474924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).