[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol

C26H28F2N6O — CID 118663918

IUPAC[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(N3CCC(F)(F)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C26H28F2N6O/c1-2-5-20(29)22-8-4-7-21(32-22)17-12-23(33-11-10-26(27,28)16-33)19-14-30-34(24(19)13-17)25-9-3-6-18(15-35)31-25/h3-4,6-9,12-14,20,35H,2,5,10-11,15-16,29H2,1H3/t20-/m0/s1
InChIKeyZNQLBOKZRWUCID-FQEVSTJZSA-N
MW478.55 g/mol
LogP4.62
Rot. Bonds7

About [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol

[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118663918) has the molecular formula C26H28F2N6O and a molecular weight of 478.55 g/mol. Its IUPAC name is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol
PubChem CID118663918
Molecular FormulaC26H28F2N6O
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(N3CCC(F)(F)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C26H28F2N6O/c1-2-5-20(29)22-8-4-7-21(32-22)17-12-23(33-11-10-26(27,28)16-33)19-14-30-34(24(19)13-17)25-9-3-6-18(15-35)31-25/h3-4,6-9,12-14,20,35H,2,5,10-11,15-16,29H2,1H3/t20-/m0/s1
InChIKeyZNQLBOKZRWUCID-FQEVSTJZSA-N
XLogP4.62
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol (CID 118663918) is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol is CCC[C@H](N)c1cccc(-c2cc(N3CCC(F)(F)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is ZNQLBOKZRWUCID-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28F2N6O/c1-2-5-20(29)22-8-4-7-21(32-22)17-12-23(33-11-10-26(27,28)16-33)19-14-30-34(24(19)13-17)25-9-3-6-18(15-35)31-25/h3-4,6-9,12-14,20,35H,2,5,10-11,15-16,29H2,1H3/t20-/m0/s1.
What are the key properties of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 478.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3,3-difluoropyrrolidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118663918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).