7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine

C27H22FN7S — CID 136600721

IUPAC7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
SMILESFc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)nc23)s1
InChIInChI=1S/C27H22FN7S/c28-24-6-5-23(36-24)20-13-30-14-22-25(20)32-27(31-22)26-19-10-17(3-4-21(19)33-34-26)18-9-16(11-29-12-18)15-35-7-1-2-8-35/h3-6,9-14H,1-2,7-8,15H2,(H,31,32)(H,33,34)
InChIKeyKBTWUZIKKUOICS-UHFFFAOYSA-N
MW495.59 g/mol
LogP6.03
Rot. Bonds5

About 7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine

7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine (PubChem CID 136600721) has the molecular formula C27H22FN7S and a molecular weight of 495.59 g/mol. Its IUPAC name is 7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
PubChem CID136600721
Molecular FormulaC27H22FN7S
Molecular Weight495.59 g/mol
Exact Mass495.16
IUPAC Name7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
SMILESFc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)nc23)s1
InChIInChI=1S/C27H22FN7S/c28-24-6-5-23(36-24)20-13-30-14-22-25(20)32-27(31-22)26-19-10-17(3-4-21(19)33-34-26)18-9-16(11-29-12-18)15-35-7-1-2-8-35/h3-6,9-14H,1-2,7-8,15H2,(H,31,32)(H,33,34)
InChIKeyKBTWUZIKKUOICS-UHFFFAOYSA-N
XLogP6.03
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?
The IUPAC name of 7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine (CID 136600721) is 7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?
The canonical SMILES for 7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine is Fc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)nc23)s1.
What is the InChIKey of 7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?
The InChIKey is KBTWUZIKKUOICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7S/c28-24-6-5-23(36-24)20-13-30-14-22-25(20)32-27(31-22)26-19-10-17(3-4-21(19)33-34-26)18-9-16(11-29-12-18)15-35-7-1-2-8-35/h3-6,9-14H,1-2,7-8,15H2,(H,31,32)(H,33,34).
What are the key properties of 7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?
7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine has a molecular weight of 495.59 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136600721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).