[6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol

C22H21F2N5O — CID 118663658

IUPAC[6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol
SMILESCC(F)(F)C[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C22H21F2N5O/c1-22(23,24)11-17(25)19-6-3-5-18(28-19)14-8-9-15-12-26-29(20(15)10-14)21-7-2-4-16(13-30)27-21/h2-10,12,17,30H,11,13,25H2,1H3/t17-/m0/s1
InChIKeyDCMSHCODURIKJL-KRWDZBQOSA-N
MW409.44 g/mol
LogP4.02
Rot. Bonds6

About [6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol

[6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118663658) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is [6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol
PubChem CID118663658
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name[6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol
SMILESCC(F)(F)C[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C22H21F2N5O/c1-22(23,24)11-17(25)19-6-3-5-18(28-19)14-8-9-15-12-26-29(20(15)10-14)21-7-2-4-16(13-30)27-21/h2-10,12,17,30H,11,13,25H2,1H3/t17-/m0/s1
InChIKeyDCMSHCODURIKJL-KRWDZBQOSA-N
XLogP4.02
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol (CID 118663658) is [6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol is CC(F)(F)C[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of [6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is DCMSHCODURIKJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-22(23,24)11-17(25)19-6-3-5-18(28-19)14-8-9-15-12-26-29(20(15)10-14)21-7-2-4-16(13-30)27-21/h2-10,12,17,30H,11,13,25H2,1H3/t17-/m0/s1.
What are the key properties of [6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 409.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[6-[(1S)-1-amino-3,3-difluorobutyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118663658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).