(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

C25H20F2N4OS — CID 11841105

IUPAC(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(F)cc3)sc2n1
InChIInChI=1S/C25H20F2N4OS/c1-13-11-14(2)29-24-21(13)22(28)23(33-24)25(32)31-20(16-5-9-18(27)10-6-16)12-19(30-31)15-3-7-17(26)8-4-15/h3-11,20H,12,28H2,1-2H3
InChIKeyCIECVGJTVMISLM-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.77
Rot. Bonds3

About (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 11841105) has the molecular formula C25H20F2N4OS and a molecular weight of 462.53 g/mol. Its IUPAC name is (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID11841105
Molecular FormulaC25H20F2N4OS
Molecular Weight462.53 g/mol
Exact Mass462.13
IUPAC Name(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(F)cc3)sc2n1
InChIInChI=1S/C25H20F2N4OS/c1-13-11-14(2)29-24-21(13)22(28)23(33-24)25(32)31-20(16-5-9-18(27)10-6-16)12-19(30-31)15-3-7-17(26)8-4-15/h3-11,20H,12,28H2,1-2H3
InChIKeyCIECVGJTVMISLM-UHFFFAOYSA-N
XLogP5.77
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 11841105) is (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(F)cc3)sc2n1.
What is the InChIKey of (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is CIECVGJTVMISLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4OS/c1-13-11-14(2)29-24-21(13)22(28)23(33-24)25(32)31-20(16-5-9-18(27)10-6-16)12-19(30-31)15-3-7-17(26)8-4-15/h3-11,20H,12,28H2,1-2H3.
What are the key properties of (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 462.53 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 11841105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).