3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole

C31H27FN6 — CID 145253962

IUPAC3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESFc1cccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C31H27FN6/c32-24-3-1-2-22(14-24)25-8-11-35-31-26(25)16-29(36-31)30-27-15-21(4-5-28(27)37-38-30)23-13-20(17-34-18-23)12-19-6-9-33-10-7-19/h1-5,8,11,13-19,33H,6-7,9-10,12H2,(H,35,36)(H,37,38)
InChIKeyNXPIJHIQMOMZAS-UHFFFAOYSA-N
MW502.60 g/mol
LogP6.52
Rot. Bonds5

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

3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 145253962) has the molecular formula C31H27FN6 and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole
PubChem CID145253962
Molecular FormulaC31H27FN6
Molecular Weight502.60 g/mol
Exact Mass502.23
IUPAC Name3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESFc1cccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C31H27FN6/c32-24-3-1-2-22(14-24)25-8-11-35-31-26(25)16-29(36-31)30-27-15-21(4-5-28(27)37-38-30)23-13-20(17-34-18-23)12-19-6-9-33-10-7-19/h1-5,8,11,13-19,33H,6-7,9-10,12H2,(H,35,36)(H,37,38)
InChIKeyNXPIJHIQMOMZAS-UHFFFAOYSA-N
XLogP6.52
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-ol
CID 137111858
3-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylpropan-1-amine
CID 145251318
2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 137111704
3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole
CID 137283108
1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137489170
N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 137111755
N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137112228
2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-4-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 137112020
N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 137111696
3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
CID 137111235
5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 137283033
1-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 137111695

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole (CID 145253962) is 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole is Fc1cccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CC7CCNCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole?
The InChIKey is NXPIJHIQMOMZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6/c32-24-3-1-2-22(14-24)25-8-11-35-31-26(25)16-29(36-31)30-27-15-21(4-5-28(27)37-38-30)23-13-20(17-34-18-23)12-19-6-9-33-10-7-19/h1-5,8,11,13-19,33H,6-7,9-10,12H2,(H,35,36)(H,37,38).
What are the key properties of 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole?
3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 502.60 g/mol, XLogP of 6.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 145253962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).