[6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol

C24H21F2N7O — CID 118664434

IUPAC[6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol
SMILESC[C@H](N)c1cccc(-c2cc(-c3ccn(C(F)F)n3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C24H21F2N7O/c1-14(27)19-5-3-6-20(30-19)15-10-17(21-8-9-32(31-21)24(25)26)18-12-28-33(22(18)11-15)23-7-2-4-16(13-34)29-23/h2-12,14,24,34H,13,27H2,1H3/t14-/m0/s1
InChIKeyRHQWOVWFKJMLRM-AWEZNQCLSA-N
MW461.48 g/mol
LogP4.25
Rot. Bonds6

About [6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol

[6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118664434) has the molecular formula C24H21F2N7O and a molecular weight of 461.48 g/mol. Its IUPAC name is [6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol
PubChem CID118664434
Molecular FormulaC24H21F2N7O
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name[6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol
SMILESC[C@H](N)c1cccc(-c2cc(-c3ccn(C(F)F)n3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C24H21F2N7O/c1-14(27)19-5-3-6-20(30-19)15-10-17(21-8-9-32(31-21)24(25)26)18-12-28-33(22(18)11-15)23-7-2-4-16(13-34)29-23/h2-12,14,24,34H,13,27H2,1H3/t14-/m0/s1
InChIKeyRHQWOVWFKJMLRM-AWEZNQCLSA-N
XLogP4.25
TPSA107.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.25
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-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol (CID 118664434) is [6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol is C[C@H](N)c1cccc(-c2cc(-c3ccn(C(F)F)n3)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of [6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is RHQWOVWFKJMLRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21F2N7O/c1-14(27)19-5-3-6-20(30-19)15-10-17(21-8-9-32(31-21)24(25)26)18-12-28-33(22(18)11-15)23-7-2-4-16(13-34)29-23/h2-12,14,24,34H,13,27H2,1H3/t14-/m0/s1.
What are the key properties of [6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 461.48 g/mol, XLogP of 4.25, 6 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-aminoethyl]-2-pyridinyl]-4-[1-(difluoromethyl)pyrazol-3-yl]indazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118664434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).