(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine

C27H31FN6O2 — CID 137352126

IUPAC(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
SMILESCCOc1ccc(-n2nc3c(N4CC[C@H](NCc5cccc(OC)c5)C4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C27H31FN6O2/c1-5-36-22-9-10-24(23(28)14-22)34-18(3)25-17(2)30-31-27(26(25)32-34)33-12-11-20(16-33)29-15-19-7-6-8-21(13-19)35-4/h6-10,13-14,20,29H,5,11-12,15-16H2,1-4H3/t20-/m0/s1
InChIKeyHVVXAJLEZVUZCV-FQEVSTJZSA-N
MW490.58 g/mol
LogP4.35
Rot. Bonds8

About (3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine

(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine (PubChem CID 137352126) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is (3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
PubChem CID137352126
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
SMILESCCOc1ccc(-n2nc3c(N4CC[C@H](NCc5cccc(OC)c5)C4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C27H31FN6O2/c1-5-36-22-9-10-24(23(28)14-22)34-18(3)25-17(2)30-31-27(26(25)32-34)33-12-11-20(16-33)29-15-19-7-6-8-21(13-19)35-4/h6-10,13-14,20,29H,5,11-12,15-16H2,1-4H3/t20-/m0/s1
InChIKeyHVVXAJLEZVUZCV-FQEVSTJZSA-N
XLogP4.35
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine (CID 137352126) is (3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine is CCOc1ccc(-n2nc3c(N4CC[C@H](NCc5cccc(OC)c5)C4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of (3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is HVVXAJLEZVUZCV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-5-36-22-9-10-24(23(28)14-22)34-18(3)25-17(2)30-31-27(26(25)32-34)33-12-11-20(16-33)29-15-19-7-6-8-21(13-19)35-4/h6-10,13-14,20,29H,5,11-12,15-16H2,1-4H3/t20-/m0/s1.
What are the key properties of (3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine?
(3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 490.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 137352126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).