2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol

C40H42N12O2 — CID 167503850

IUPAC2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)cc(Oc2cc(-c3cn[nH]c3)ccc2-c2ccc(N3CC[C@@H](NC4CC4)C3)nn2)c1-c1ccc(N2CC[C@H](NC3CC3)C2)nn1
InChIInChI=1S/C40H42N12O2/c53-35-15-25(27-20-43-44-21-27)17-37(40(35)34-8-10-39(50-48-34)52-14-12-31(23-52)46-29-4-5-29)54-36-16-24(26-18-41-42-19-26)1-6-32(36)33-7-9-38(49-47-33)51-13-11-30(22-51)45-28-2-3-28/h1,6-10,15-21,28-31,45-46,53H,2-5,11-14,22-23H2,(H,41,42)(H,43,44)/t30-,31+/m1/s1
InChIKeyMIOBXHCZNJEHAC-JSOSNVBQSA-N
MW722.86 g/mol
LogP5.54
Rot. Bonds12

About 2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol

2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 167503850) has the molecular formula C40H42N12O2 and a molecular weight of 722.86 g/mol. Its IUPAC name is 2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol
PubChem CID167503850
Molecular FormulaC40H42N12O2
Molecular Weight722.86 g/mol
Exact Mass722.36
IUPAC Name2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)cc(Oc2cc(-c3cn[nH]c3)ccc2-c2ccc(N3CC[C@@H](NC4CC4)C3)nn2)c1-c1ccc(N2CC[C@H](NC3CC3)C2)nn1
InChIInChI=1S/C40H42N12O2/c53-35-15-25(27-20-43-44-21-27)17-37(40(35)34-8-10-39(50-48-34)52-14-12-31(23-52)46-29-4-5-29)54-36-16-24(26-18-41-42-19-26)1-6-32(36)33-7-9-38(49-47-33)51-13-11-30(22-51)45-28-2-3-28/h1,6-10,15-21,28-31,45-46,53H,2-5,11-14,22-23H2,(H,41,42)(H,43,44)/t30-,31+/m1/s1
InChIKeyMIOBXHCZNJEHAC-JSOSNVBQSA-N
XLogP5.54
TPSA168.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.86
LogP ≤ 55.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol (CID 167503850) is 2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)cc(Oc2cc(-c3cn[nH]c3)ccc2-c2ccc(N3CC[C@@H](NC4CC4)C3)nn2)c1-c1ccc(N2CC[C@H](NC3CC3)C2)nn1.
What is the InChIKey of 2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is MIOBXHCZNJEHAC-JSOSNVBQSA-N. The full InChI is InChI=1S/C40H42N12O2/c53-35-15-25(27-20-43-44-21-27)17-37(40(35)34-8-10-39(50-48-34)52-14-12-31(23-52)46-29-4-5-29)54-36-16-24(26-18-41-42-19-26)1-6-32(36)33-7-9-38(49-47-33)51-13-11-30(22-51)45-28-2-3-28/h1,6-10,15-21,28-31,45-46,53H,2-5,11-14,22-23H2,(H,41,42)(H,43,44)/t30-,31+/m1/s1.
What are the key properties of 2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 722.86 g/mol, XLogP of 5.54, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 167503850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).