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

C27H29F2N5O2 — CID 118664016

IUPAC[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(3,3-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(OCC3CC(F)(F)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C27H29F2N5O2/c1-2-5-21(30)23-8-4-7-22(33-23)18-10-24-20(25(11-18)36-16-17-12-27(28,29)13-17)14-31-34(24)26-9-3-6-19(15-35)32-26/h3-4,6-11,14,17,21,35H,2,5,12-13,15-16,30H2,1H3/t21-/m0/s1
InChIKeyNKNGDRSZJLBXFS-NRFANRHFSA-N
MW493.56 g/mol
LogP5.20
Rot. Bonds9

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

[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(3,3-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118664016) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(3,3-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(3,3-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol
PubChem CID118664016
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(3,3-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(OCC3CC(F)(F)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C27H29F2N5O2/c1-2-5-21(30)23-8-4-7-22(33-23)18-10-24-20(25(11-18)36-16-17-12-27(28,29)13-17)14-31-34(24)26-9-3-6-19(15-35)32-26/h3-4,6-11,14,17,21,35H,2,5,12-13,15-16,30H2,1H3/t21-/m0/s1
InChIKeyNKNGDRSZJLBXFS-NRFANRHFSA-N
XLogP5.20
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.20
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-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(3,3-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol (CID 118664016) is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(3,3-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(3,3-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(3,3-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol is CCC[C@H](N)c1cccc(-c2cc(OCC3CC(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-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is NKNGDRSZJLBXFS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-2-5-21(30)23-8-4-7-22(33-23)18-10-24-20(25(11-18)36-16-17-12-27(28,29)13-17)14-31-34(24)26-9-3-6-19(15-35)32-26/h3-4,6-11,14,17,21,35H,2,5,12-13,15-16,30H2,1H3/t21-/m0/s1.
What are the key properties of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(3,3-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(3,3-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 493.56 g/mol, XLogP of 5.20, 9 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-difluorocyclobutyl)methoxy]indazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118664016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).