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

C27H22FN7S — CID 136935796

IUPAC2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
SMILESFc1cc(-c2cncc(CN3CCCC3)c2)cc2c(-c3nc4c(-c5ccsc5)nccc4[nH]3)[nH]nc12
InChIInChI=1S/C27H22FN7S/c28-21-11-18(19-9-16(12-29-13-19)14-35-6-1-2-7-35)10-20-24(21)33-34-25(20)27-31-22-3-5-30-23(26(22)32-27)17-4-8-36-15-17/h3-5,8-13,15H,1-2,6-7,14H2,(H,31,32)(H,33,34)
InChIKeyRSPLZWYECGKWGM-UHFFFAOYSA-N
MW495.59 g/mol
LogP6.03
Rot. Bonds5

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

2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (PubChem CID 136935796) has the molecular formula C27H22FN7S and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
PubChem CID136935796
Molecular FormulaC27H22FN7S
Molecular Weight495.59 g/mol
Exact Mass495.16
IUPAC Name2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
SMILESFc1cc(-c2cncc(CN3CCCC3)c2)cc2c(-c3nc4c(-c5ccsc5)nccc4[nH]3)[nH]nc12
InChIInChI=1S/C27H22FN7S/c28-21-11-18(19-9-16(12-29-13-19)14-35-6-1-2-7-35)10-20-24(21)33-34-25(20)27-31-22-3-5-30-23(26(22)32-27)17-4-8-36-15-17/h3-5,8-13,15H,1-2,6-7,14H2,(H,31,32)(H,33,34)
InChIKeyRSPLZWYECGKWGM-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 2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?
The IUPAC name of 2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (CID 136935796) is 2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is Fc1cc(-c2cncc(CN3CCCC3)c2)cc2c(-c3nc4c(-c5ccsc5)nccc4[nH]3)[nH]nc12.
What is the InChIKey of 2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?
The InChIKey is RSPLZWYECGKWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7S/c28-21-11-18(19-9-16(12-29-13-19)14-35-6-1-2-7-35)10-20-24(21)33-34-25(20)27-31-22-3-5-30-23(26(22)32-27)17-4-8-36-15-17/h3-5,8-13,15H,1-2,6-7,14H2,(H,31,32)(H,33,34).
What are the key properties of 2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?
2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-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 2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136935796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).