[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol

C22H22F2N6O2 — CID 118664083

IUPAC[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(OC(F)F)c3cnn(-c4cncc(CO)n4)c3c2)n1
InChIInChI=1S/C22H22F2N6O2/c1-2-4-16(25)18-6-3-5-17(29-18)13-7-19-15(20(8-13)32-22(23)24)10-27-30(19)21-11-26-9-14(12-31)28-21/h3,5-11,16,22,31H,2,4,12,25H2,1H3/t16-/m0/s1
InChIKeyRTYPTVAWORABKN-INIZCTEOSA-N
MW440.45 g/mol
LogP3.77
Rot. Bonds8

About [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol

[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol (PubChem CID 118664083) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol
PubChem CID118664083
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(OC(F)F)c3cnn(-c4cncc(CO)n4)c3c2)n1
InChIInChI=1S/C22H22F2N6O2/c1-2-4-16(25)18-6-3-5-17(29-18)13-7-19-15(20(8-13)32-22(23)24)10-27-30(19)21-11-26-9-14(12-31)28-21/h3,5-11,16,22,31H,2,4,12,25H2,1H3/t16-/m0/s1
InChIKeyRTYPTVAWORABKN-INIZCTEOSA-N
XLogP3.77
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol?
The IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol (CID 118664083) is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol.
What is the SMILES notation for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol?
The canonical SMILES for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol is CCC[C@H](N)c1cccc(-c2cc(OC(F)F)c3cnn(-c4cncc(CO)n4)c3c2)n1.
What is the InChIKey of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol?
The InChIKey is RTYPTVAWORABKN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-2-4-16(25)18-6-3-5-17(29-18)13-7-19-15(20(8-13)32-22(23)24)10-27-30(19)21-11-26-9-14(12-31)28-21/h3,5-11,16,22,31H,2,4,12,25H2,1H3/t16-/m0/s1.
What are the key properties of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol?
[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol has a molecular weight of 440.45 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 118664083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).