1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

C27H22FN7OS — CID 136935882

IUPAC1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCCNCc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6ccc(C(C)=O)s6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C27H22FN7OS/c1-3-29-11-15-8-17(13-30-12-15)16-9-18-23(19(28)10-16)34-35-24(18)27-32-20-6-7-31-26(25(20)33-27)22-5-4-21(37-22)14(2)36/h4-10,12-13,29H,3,11H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyZOGNEDJFHGIAFQ-UHFFFAOYSA-N
MW511.59 g/mol
LogP5.74
Rot. Bonds7

About 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136935882) has the molecular formula C27H22FN7OS and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID136935882
Molecular FormulaC27H22FN7OS
Molecular Weight511.59 g/mol
Exact Mass511.16
IUPAC Name1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCCNCc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6ccc(C(C)=O)s6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C27H22FN7OS/c1-3-29-11-15-8-17(13-30-12-15)16-9-18-23(19(28)10-16)34-35-24(18)27-32-20-6-7-31-26(25(20)33-27)22-5-4-21(37-22)14(2)36/h4-10,12-13,29H,3,11H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyZOGNEDJFHGIAFQ-UHFFFAOYSA-N
XLogP5.74
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136935882) is 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CCNCc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6ccc(C(C)=O)s6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is ZOGNEDJFHGIAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7OS/c1-3-29-11-15-8-17(13-30-12-15)16-9-18-23(19(28)10-16)34-35-24(18)27-32-20-6-7-31-26(25(20)33-27)22-5-4-21(37-22)14(2)36/h4-10,12-13,29H,3,11H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 511.59 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136935882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).