1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine

C28H23FN6 — CID 137088047

IUPAC1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C28H23FN6/c1-35(2)16-17-10-20(15-30-14-17)18-6-7-25-22(12-18)28(34-33-25)26-13-23-24(32-26)8-9-31-27(23)19-4-3-5-21(29)11-19/h3-15,32H,16H2,1-2H3,(H,33,34)
InChIKeyFJLSVPKDQYFPRZ-UHFFFAOYSA-N
MW462.53 g/mol
LogP6.04
Rot. Bonds5

About 1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine

1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 137088047) has the molecular formula C28H23FN6 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
PubChem CID137088047
Molecular FormulaC28H23FN6
Molecular Weight462.53 g/mol
Exact Mass462.20
IUPAC Name1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C28H23FN6/c1-35(2)16-17-10-20(15-30-14-17)18-6-7-25-22(12-18)28(34-33-25)26-13-23-24(32-26)8-9-31-27(23)19-4-3-5-21(29)11-19/h3-15,32H,16H2,1-2H3,(H,33,34)
InChIKeyFJLSVPKDQYFPRZ-UHFFFAOYSA-N
XLogP6.04
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (CID 137088047) is 1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of 1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The InChIKey is FJLSVPKDQYFPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6/c1-35(2)16-17-10-20(15-30-14-17)18-6-7-25-22(12-18)28(34-33-25)26-13-23-24(32-26)8-9-31-27(23)19-4-3-5-21(29)11-19/h3-15,32H,16H2,1-2H3,(H,33,34).
What are the key properties of 1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 462.53 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 137088047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).