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

C42H45FN12O2 — CID 167503965

IUPAC2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)cc(Oc2cc(-c3cn[nH]c3)c(F)cc2-c2ccc(N3CC[C@H](NC4CCC4)C3)nn2)c1-c1ccc(N2CC[C@@H](NC3CCC3)C2)nn1
InChIInChI=1S/C42H45FN12O2/c43-34-17-33(35-7-9-40(52-50-35)54-13-11-30(23-54)48-28-3-1-4-28)38(18-32(34)27-21-46-47-22-27)57-39-16-25(26-19-44-45-20-26)15-37(56)42(39)36-8-10-41(53-51-36)55-14-12-31(24-55)49-29-5-2-6-29/h7-10,15-22,28-31,48-49,56H,1-6,11-14,23-24H2,(H,44,45)(H,46,47)/t30-,31+/m0/s1
InChIKeyWANKINWOYWNUDB-IOWSJCHKSA-N
MW768.90 g/mol
LogP6.46
Rot. Bonds12

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

2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 167503965) has the molecular formula C42H45FN12O2 and a molecular weight of 768.90 g/mol. Its IUPAC name is 2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol
PubChem CID167503965
Molecular FormulaC42H45FN12O2
Molecular Weight768.90 g/mol
Exact Mass768.38
IUPAC Name2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)cc(Oc2cc(-c3cn[nH]c3)c(F)cc2-c2ccc(N3CC[C@H](NC4CCC4)C3)nn2)c1-c1ccc(N2CC[C@@H](NC3CCC3)C2)nn1
InChIInChI=1S/C42H45FN12O2/c43-34-17-33(35-7-9-40(52-50-35)54-13-11-30(23-54)48-28-3-1-4-28)38(18-32(34)27-21-46-47-22-27)57-39-16-25(26-19-44-45-20-26)15-37(56)42(39)36-8-10-41(53-51-36)55-14-12-31(24-55)49-29-5-2-6-29/h7-10,15-22,28-31,48-49,56H,1-6,11-14,23-24H2,(H,44,45)(H,46,47)/t30-,31+/m0/s1
InChIKeyWANKINWOYWNUDB-IOWSJCHKSA-N
XLogP6.46
TPSA168.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.90
LogP ≤ 56.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-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-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol (CID 167503965) is 2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)cc(Oc2cc(-c3cn[nH]c3)c(F)cc2-c2ccc(N3CC[C@H](NC4CCC4)C3)nn2)c1-c1ccc(N2CC[C@@H](NC3CCC3)C2)nn1.
What is the InChIKey of 2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is WANKINWOYWNUDB-IOWSJCHKSA-N. The full InChI is InChI=1S/C42H45FN12O2/c43-34-17-33(35-7-9-40(52-50-35)54-13-11-30(23-54)48-28-3-1-4-28)38(18-32(34)27-21-46-47-22-27)57-39-16-25(26-19-44-45-20-26)15-37(56)42(39)36-8-10-41(53-51-36)55-14-12-31(24-55)49-29-5-2-6-29/h7-10,15-22,28-31,48-49,56H,1-6,11-14,23-24H2,(H,44,45)(H,46,47)/t30-,31+/m0/s1.
What are the key properties of 2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 768.90 g/mol, XLogP of 6.46, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-[2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenoxy]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 167503965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).