3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

C32H29FN6O — CID 137313046

IUPAC3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C32H29FN6O/c1-40-25-13-22(12-24(33)15-25)31-27-16-30(36-28(27)7-8-35-31)32-26-14-21(5-6-29(26)37-38-32)23-11-20(17-34-18-23)19-39-9-3-2-4-10-39/h5-8,11-18,36H,2-4,9-10,19H2,1H3,(H,37,38)
InChIKeyCRKHOMJCVKKTHS-UHFFFAOYSA-N
MW532.62 g/mol
LogP6.97
Rot. Bonds6

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137313046) has the molecular formula C32H29FN6O and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
PubChem CID137313046
Molecular FormulaC32H29FN6O
Molecular Weight532.62 g/mol
Exact Mass532.24
IUPAC Name3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C32H29FN6O/c1-40-25-13-22(12-24(33)15-25)31-27-16-30(36-28(27)7-8-35-31)32-26-14-21(5-6-29(26)37-38-32)23-11-20(17-34-18-23)19-39-9-3-2-4-10-39/h5-8,11-18,36H,2-4,9-10,19H2,1H3,(H,37,38)
InChIKeyCRKHOMJCVKKTHS-UHFFFAOYSA-N
XLogP6.97
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137313046) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is COc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The InChIKey is CRKHOMJCVKKTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O/c1-40-25-13-22(12-24(33)15-25)31-27-16-30(36-28(27)7-8-35-31)32-26-14-21(5-6-29(26)37-38-32)23-11-20(17-34-18-23)19-39-9-3-2-4-10-39/h5-8,11-18,36H,2-4,9-10,19H2,1H3,(H,37,38).
What are the key properties of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 532.62 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137313046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).