N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide

C20H17FN4OS — CID 11501785

IUPACN-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)cs1
InChIInChI=1S/C20H17FN4OS/c1-11(2)19(26)25-20-24-17(10-27-20)16-9-23-18-15(16)7-13(8-22-18)12-3-5-14(21)6-4-12/h3-11H,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyBYNDDLXBAUQWKQ-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.09
Rot. Bonds4

About N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide

N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 11501785) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID11501785
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC NameN-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)cs1
InChIInChI=1S/C20H17FN4OS/c1-11(2)19(26)25-20-24-17(10-27-20)16-9-23-18-15(16)7-13(8-22-18)12-3-5-14(21)6-4-12/h3-11H,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyBYNDDLXBAUQWKQ-UHFFFAOYSA-N
XLogP5.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide (CID 11501785) is N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)cs1.
What is the InChIKey of N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is BYNDDLXBAUQWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-11(2)19(26)25-20-24-17(10-27-20)16-9-23-18-15(16)7-13(8-22-18)12-3-5-14(21)6-4-12/h3-11H,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide?
N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 380.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 11501785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).