N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide

C27H19FN6O2S — CID 25055103

IUPACN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5)cc4F)c3s2)c1
InChIInChI=1S/C27H19FN6O2S/c1-33-15-22(30-16-33)25-12-21-26(37-25)24(9-10-29-21)36-23-8-7-18(11-20(23)28)32-27(35)17-13-31-34(14-17)19-5-3-2-4-6-19/h2-16H,1H3,(H,32,35)
InChIKeyJAHNZCXMCGWZMZ-UHFFFAOYSA-N
MW510.55 g/mol
LogP6.07
Rot. Bonds6

About N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 25055103) has the molecular formula C27H19FN6O2S and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide
PubChem CID25055103
Molecular FormulaC27H19FN6O2S
Molecular Weight510.55 g/mol
Exact Mass510.13
IUPAC NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5)cc4F)c3s2)c1
InChIInChI=1S/C27H19FN6O2S/c1-33-15-22(30-16-33)25-12-21-26(37-25)24(9-10-29-21)36-23-8-7-18(11-20(23)28)32-27(35)17-13-31-34(14-17)19-5-3-2-4-6-19/h2-16H,1H3,(H,32,35)
InChIKeyJAHNZCXMCGWZMZ-UHFFFAOYSA-N
XLogP6.07
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide (CID 25055103) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5)cc4F)c3s2)c1.
What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is JAHNZCXMCGWZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN6O2S/c1-33-15-22(30-16-33)25-12-21-26(37-25)24(9-10-29-21)36-23-8-7-18(11-20(23)28)32-27(35)17-13-31-34(14-17)19-5-3-2-4-6-19/h2-16H,1H3,(H,32,35).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 25055103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).