3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C63H65F3N18O3 — CID 167503845

About 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 167503845) has the molecular formula C63H65F3N18O3 and a molecular weight of 1179.33 g/mol. Its IUPAC name is 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

• Compound Name: 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
• PubChem CID: 167503845
• Molecular Formula: C63H65F3N18O3
• Molecular Weight: 1179.33 g/mol
• Exact Mass: 1178.54
• IUPAC Name: 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
• SMILES: Oc1cc(-c2cn[nH]c2)cc(Oc2cc(-c3cn[nH]c3)cc(Oc3cc(-c4cn[nH]c4)c(F)cc3-c3ccc(N4CCC(NC5CCC5)C4)nn3)c2-c2ccc(N3CC[C@H](NC4CCC4)C3)nn2)c1-c1ccc(N2CCC(NC3(C(F)F)CC3)C2)nn1
• InChI: InChI=1S/C63H65F3N18O3/c64-48-25-47(49-7-10-57(79-76-49)82-18-13-43(33-82)73-41-3-1-4-41)53(26-46(48)40-31-71-72-32-40)86-55-23-37(39-29-69-70-30-39)24-56(61(55)51-9-12-58(81-78-51)83-19-14-44(34-83)74-42-5-2-6-42)87-54-22-36(38-27-67-68-28-38)21-52(85)60(54)50-8-11-59(80-77-50)84-20-15-45(35-84)75-63(16-17-63)62(65)66/h7-12,21-32,41-45,62,73-75,85H,1-6,13-20,33-35H2,(H,67,68)(H,69,70)(H,71,72)/t43?,44-,45?/m0/s1
• InChIKey: UAZVDKOZEIZGKC-UYYDVPKQSA-N
• XLogP: 10.06
• TPSA: 247.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.33
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The IUPAC name of 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 167503845) is 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

What is the SMILES notation for 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The canonical SMILES for 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)cc(Oc2cc(-c3cn[nH]c3)cc(Oc3cc(-c4cn[nH]c4)c(F)cc3-c3ccc(N4CCC(NC5CCC5)C4)nn3)c2-c2ccc(N3CC[C@H](NC4CCC4)C3)nn2)c1-c1ccc(N2CCC(NC3(C(F)F)CC3)C2)nn1.

What is the InChIKey of 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The InChIKey is UAZVDKOZEIZGKC-UYYDVPKQSA-N. The full InChI is InChI=1S/C63H65F3N18O3/c64-48-25-47(49-7-10-57(79-76-49)82-18-13-43(33-82)73-41-3-1-4-41)53(26-46(48)40-31-71-72-32-40)86-55-23-37(39-29-69-70-30-39)24-56(61(55)51-9-12-58(81-78-51)83-19-14-44(34-83)74-42-5-2-6-42)87-54-22-36(38-27-67-68-28-38)21-52(85)60(54)50-8-11-59(80-77-50)84-20-15-45(35-84)75-63(16-17-63)62(65)66/h7-12,21-32,41-45,62,73-75,85H,1-6,13-20,33-35H2,(H,67,68)(H,69,70)(H,71,72)/t43?,44-,45?/m0/s1.

What are the key properties of 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 1179.33 g/mol, XLogP of 10.06, 20 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenoxy]-2-[6-[3-[[1-(difluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 167503845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).