[2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride

C26H28ClFN6O — CID 68594481

IUPAC[2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride
SMILESCc1[nH]ncc1C(c1ccccc1)N1CCN(c2nccnc2-c2ccc(CO)c(F)c2)CC1.Cl
InChIInChI=1S/C26H27FN6O.ClH/c1-18-22(16-30-31-18)25(19-5-3-2-4-6-19)32-11-13-33(14-12-32)26-24(28-9-10-29-26)20-7-8-21(17-34)23(27)15-20;/h2-10,15-16,25,34H,11-14,17H2,1H3,(H,30,31);1H
InChIKeyDIVKVBXESPTHLA-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.14
Rot. Bonds6

About [2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride

[2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride (PubChem CID 68594481) has the molecular formula C26H28ClFN6O and a molecular weight of 495.00 g/mol. Its IUPAC name is [2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride.

Molecular Properties

Compound Name[2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride
PubChem CID68594481
Molecular FormulaC26H28ClFN6O
Molecular Weight495.00 g/mol
Exact Mass494.20
IUPAC Name[2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride
SMILESCc1[nH]ncc1C(c1ccccc1)N1CCN(c2nccnc2-c2ccc(CO)c(F)c2)CC1.Cl
InChIInChI=1S/C26H27FN6O.ClH/c1-18-22(16-30-31-18)25(19-5-3-2-4-6-19)32-11-13-33(14-12-32)26-24(28-9-10-29-26)20-7-8-21(17-34)23(27)15-20;/h2-10,15-16,25,34H,11-14,17H2,1H3,(H,30,31);1H
InChIKeyDIVKVBXESPTHLA-UHFFFAOYSA-N
XLogP4.14
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 162643488
CID 162643488
CID 162649981
CID 162649981
CID 49797814
CID 49797814
CID 118711860
CID 118711860
CID 122179543
CID 122179543
CID 127034423
CID 127034423
CID 137641548
CID 137641548
CID 155527495
CID 155527495
CID 164609961
CID 164609961
CID 164618094
CID 164618094
CID 164619500
CID 164619500
CID 164626315
CID 164626315

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride?
The IUPAC name of [2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride (CID 68594481) is [2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride.
What is the SMILES notation for [2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride?
The canonical SMILES for [2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride is Cc1[nH]ncc1C(c1ccccc1)N1CCN(c2nccnc2-c2ccc(CO)c(F)c2)CC1.Cl.
What is the InChIKey of [2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride?
The InChIKey is DIVKVBXESPTHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O.ClH/c1-18-22(16-30-31-18)25(19-5-3-2-4-6-19)32-11-13-33(14-12-32)26-24(28-9-10-29-26)20-7-8-21(17-34)23(27)15-20;/h2-10,15-16,25,34H,11-14,17H2,1H3,(H,30,31);1H.
What are the key properties of [2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride?
[2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride has a molecular weight of 495.00 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[3-[4-[(5-methyl-1H-pyrazol-4-yl)-phenylmethyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methanol;hydrochloride is sourced from PubChem (CID 68594481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).