(2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid

C33H37FN6O3 — CID 67246446

IUPAC(2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@]1(Cc2ccccc2)CN(Cc2ccn(-c3cccnc3N3CCC(Oc4cccc(F)c4)CC3)n2)CCN1C(=O)O
InChIInChI=1S/C33H37FN6O3/c1-33(22-25-7-3-2-4-8-25)24-37(19-20-39(33)32(41)42)23-27-12-18-40(36-27)30-11-6-15-35-31(30)38-16-13-28(14-17-38)43-29-10-5-9-26(34)21-29/h2-12,15,18,21,28H,13-14,16-17,19-20,22-24H2,1H3,(H,41,42)/t33-/m0/s1
InChIKeyHZHHSBCNKVWOPK-XIFFEERXSA-N
MW584.70 g/mol
LogP5.25
Rot. Bonds8

About (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 67246446) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID67246446
Molecular FormulaC33H37FN6O3
Molecular Weight584.70 g/mol
Exact Mass584.29
IUPAC Name(2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@]1(Cc2ccccc2)CN(Cc2ccn(-c3cccnc3N3CCC(Oc4cccc(F)c4)CC3)n2)CCN1C(=O)O
InChIInChI=1S/C33H37FN6O3/c1-33(22-25-7-3-2-4-8-25)24-37(19-20-39(33)32(41)42)23-27-12-18-40(36-27)30-11-6-15-35-31(30)38-16-13-28(14-17-38)43-29-10-5-9-26(34)21-29/h2-12,15,18,21,28H,13-14,16-17,19-20,22-24H2,1H3,(H,41,42)/t33-/m0/s1
InChIKeyHZHHSBCNKVWOPK-XIFFEERXSA-N
XLogP5.25
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
CID 163215590
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 163215596
(3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine
CID 16749783
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 5636860
Methyl 4-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 162655771
4-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-N-methylpiperazine-1-carboxamide
CID 162664280
6-(2-Fluoro-6-methoxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridine
CID 162666705
4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 168275936
4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]-N-phenylpiperazine-1-carboxamide
CID 168276456
N-(4-fluorophenyl)-4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 168281964
2-{1H,4H-Chromeno[4,3-C]pyrazol-1-YL}-1-[4-(pyridin-2-YL)piperazin-1-YL]ethan-1-one
CID 5308613
(3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine
CID 16749753

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 67246446) is (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid is C[C@]1(Cc2ccccc2)CN(Cc2ccn(-c3cccnc3N3CCC(Oc4cccc(F)c4)CC3)n2)CCN1C(=O)O.
What is the InChIKey of (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is HZHHSBCNKVWOPK-XIFFEERXSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-33(22-25-7-3-2-4-8-25)24-37(19-20-39(33)32(41)42)23-27-12-18-40(36-27)30-11-6-15-35-31(30)38-16-13-28(14-17-38)43-29-10-5-9-26(34)21-29/h2-12,15,18,21,28H,13-14,16-17,19-20,22-24H2,1H3,(H,41,42)/t33-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 584.70 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67246446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).