1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid

C29H27FN6O8S — CID 54759635

About 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid

1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 54759635) has the molecular formula C29H27FN6O8S and a molecular weight of 638.63 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 54759635
• Molecular Formula: C29H27FN6O8S
• Molecular Weight: 638.63 g/mol
• Exact Mass: 638.16
• IUPAC Name: 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C25H21FN6O2S.C4H6O6/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33;5-1(3(7)8)2(6)4(9)10/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: ROFXSKXCVOTUOI-LREBCSMRSA-N
• XLogP: 3.06
• TPSA: 233.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.63
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 54759635) is 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid is Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is ROFXSKXCVOTUOI-LREBCSMRSA-N. The full InChI is InChI=1S/C25H21FN6O2S.C4H6O6/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33;5-1(3(7)8)2(6)4(9)10/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

What are the key properties of 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid?

1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 638.63 g/mol, XLogP of 3.06, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 54759635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).