2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol

C24H26FN5O2 — CID 167503661

IUPAC2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol
SMILESCOc1cncc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CCC5)C4)nn3)cc2F)c1
InChIInChI=1S/C24H26FN5O2/c1-32-18-9-15(12-26-13-18)19-11-23(31)20(10-21(19)25)22-5-6-24(29-28-22)30-8-7-17(14-30)27-16-3-2-4-16/h5-6,9-13,16-17,27,31H,2-4,7-8,14H2,1H3/t17-/m0/s1
InChIKeyIDLCHZXTPSBFIT-KRWDZBQOSA-N
MW435.50 g/mol
LogP3.78
Rot. Bonds6

About 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol

2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol (PubChem CID 167503661) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol
PubChem CID167503661
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol
SMILESCOc1cncc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CCC5)C4)nn3)cc2F)c1
InChIInChI=1S/C24H26FN5O2/c1-32-18-9-15(12-26-13-18)19-11-23(31)20(10-21(19)25)22-5-6-24(29-28-22)30-8-7-17(14-30)27-16-3-2-4-16/h5-6,9-13,16-17,27,31H,2-4,7-8,14H2,1H3/t17-/m0/s1
InChIKeyIDLCHZXTPSBFIT-KRWDZBQOSA-N
XLogP3.78
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol?
The IUPAC name of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol (CID 167503661) is 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol?
The canonical SMILES for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol is COc1cncc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CCC5)C4)nn3)cc2F)c1.
What is the InChIKey of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol?
The InChIKey is IDLCHZXTPSBFIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-32-18-9-15(12-26-13-18)19-11-23(31)20(10-21(19)25)22-5-6-24(29-28-22)30-8-7-17(14-30)27-16-3-2-4-16/h5-6,9-13,16-17,27,31H,2-4,7-8,14H2,1H3/t17-/m0/s1.
What are the key properties of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol?
2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol has a molecular weight of 435.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol is sourced from PubChem (CID 167503661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).