4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine

C33H30FN5O — CID 145252337

IUPAC4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine
SMILESFc1cccc(-c2nccc3[nH]c(C4=NNCc5ccc(-c6cccc(OCCN7CCCC7)c6)cc54)cc23)c1
InChIInChI=1S/C33H30FN5O/c34-26-7-3-6-24(17-26)32-29-20-31(37-30(29)11-12-35-32)33-28-19-23(9-10-25(28)21-36-38-33)22-5-4-8-27(18-22)40-16-15-39-13-1-2-14-39/h3-12,17-20,36-37H,1-2,13-16,21H2
InChIKeyACLOJOQHABMGDZ-UHFFFAOYSA-N
MW531.64 g/mol
LogP6.37
Rot. Bonds7

About 4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine

4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine (PubChem CID 145252337) has the molecular formula C33H30FN5O and a molecular weight of 531.64 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine.

Molecular Properties

Compound Name4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine
PubChem CID145252337
Molecular FormulaC33H30FN5O
Molecular Weight531.64 g/mol
Exact Mass531.24
IUPAC Name4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine
SMILESFc1cccc(-c2nccc3[nH]c(C4=NNCc5ccc(-c6cccc(OCCN7CCCC7)c6)cc54)cc23)c1
InChIInChI=1S/C33H30FN5O/c34-26-7-3-6-24(17-26)32-29-20-31(37-30(29)11-12-35-32)33-28-19-23(9-10-25(28)21-36-38-33)22-5-4-8-27(18-22)40-16-15-39-13-1-2-14-39/h3-12,17-20,36-37H,1-2,13-16,21H2
InChIKeyACLOJOQHABMGDZ-UHFFFAOYSA-N
XLogP6.37
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine?
The IUPAC name of 4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine (CID 145252337) is 4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine.
What is the SMILES notation for 4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine?
The canonical SMILES for 4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine is Fc1cccc(-c2nccc3[nH]c(C4=NNCc5ccc(-c6cccc(OCCN7CCCC7)c6)cc54)cc23)c1.
What is the InChIKey of 4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine?
The InChIKey is ACLOJOQHABMGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O/c34-26-7-3-6-24(17-26)32-29-20-31(37-30(29)11-12-35-32)33-28-19-23(9-10-25(28)21-36-38-33)22-5-4-8-27(18-22)40-16-15-39-13-1-2-14-39/h3-12,17-20,36-37H,1-2,13-16,21H2.
What are the key properties of 4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine?
4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine has a molecular weight of 531.64 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydrophthalazine is sourced from PubChem (CID 145252337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).