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

C27H22FN7OS — CID 136935886

IUPAC1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(NC(C)C)c6)cc45)nc23)s1
InChIInChI=1S/C27H22FN7OS/c1-13(2)31-17-8-16(11-29-12-17)15-9-18-23(19(28)10-15)34-35-24(18)27-32-20-6-7-30-26(25(20)33-27)22-5-4-21(37-22)14(3)36/h4-13,31H,1-3H3,(H,32,33)(H,34,35)
InChIKeyYDDRTERUOHMRLH-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.45
Rot. Bonds6

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

1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136935886) has the molecular formula C27H22FN7OS and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID136935886
Molecular FormulaC27H22FN7OS
Molecular Weight511.59 g/mol
Exact Mass511.16
IUPAC Name1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(NC(C)C)c6)cc45)nc23)s1
InChIInChI=1S/C27H22FN7OS/c1-13(2)31-17-8-16(11-29-12-17)15-9-18-23(19(28)10-15)34-35-24(18)27-32-20-6-7-30-26(25(20)33-27)22-5-4-21(37-22)14(3)36/h4-13,31H,1-3H3,(H,32,33)(H,34,35)
InChIKeyYDDRTERUOHMRLH-UHFFFAOYSA-N
XLogP6.45
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-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-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136935886) is 1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-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-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(NC(C)C)c6)cc45)nc23)s1.
What is the InChIKey of 1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is YDDRTERUOHMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7OS/c1-13(2)31-17-8-16(11-29-12-17)15-9-18-23(19(28)10-15)34-35-24(18)27-32-20-6-7-30-26(25(20)33-27)22-5-4-21(37-22)14(3)36/h4-13,31H,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-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 6.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[7-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136935886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).