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

C31H27FN6O — CID 137114073

IUPAC3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
SMILESOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C31H27FN6O/c32-23-11-21(12-24(39)14-23)30-26-15-29(35-27(26)6-7-34-30)31-25-13-20(4-5-28(25)36-37-31)22-10-19(16-33-17-22)18-38-8-2-1-3-9-38/h4-7,10-17,35,39H,1-3,8-9,18H2,(H,36,37)
InChIKeyLVWBFCHUUGHJCP-UHFFFAOYSA-N
MW518.60 g/mol
LogP6.67
Rot. Bonds5

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

3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol (PubChem CID 137114073) has the molecular formula C31H27FN6O and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
PubChem CID137114073
Molecular FormulaC31H27FN6O
Molecular Weight518.60 g/mol
Exact Mass518.22
IUPAC Name3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
SMILESOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C31H27FN6O/c32-23-11-21(12-24(39)14-23)30-26-15-29(35-27(26)6-7-34-30)31-25-13-20(4-5-28(25)36-37-31)22-10-19(16-33-17-22)18-38-8-2-1-3-9-38/h4-7,10-17,35,39H,1-3,8-9,18H2,(H,36,37)
InChIKeyLVWBFCHUUGHJCP-UHFFFAOYSA-N
XLogP6.67
TPSA93.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol (CID 137114073) is 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol is Oc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?
The InChIKey is LVWBFCHUUGHJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O/c32-23-11-21(12-24(39)14-23)30-26-15-29(35-27(26)6-7-34-30)31-25-13-20(4-5-28(25)36-37-31)22-10-19(16-33-17-22)18-38-8-2-1-3-9-38/h4-7,10-17,35,39H,1-3,8-9,18H2,(H,36,37).
What are the key properties of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?
3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol has a molecular weight of 518.60 g/mol, XLogP of 6.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol is sourced from PubChem (CID 137114073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).