1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

C32H47FN4O2 — CID 10302344

IUPAC1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1nn(CC)c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CCCCC4)C[C@@H]3c3cccc(F)c3)CC2)c1C
InChIInChI=1S/C32H47FN4O2/c1-4-29-23(3)30(37(5-2)34-29)24-12-16-35(17-13-24)19-26-20-36(21-28(26)25-10-9-11-27(33)18-25)22-32(31(38)39)14-7-6-8-15-32/h9-11,18,24,26,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t26-,28+/m0/s1
InChIKeyHPKOBJZQVYJVHX-XTEPFMGCSA-N
MW538.75 g/mol
LogP5.84
Rot. Bonds9

About 1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10302344) has the molecular formula C32H47FN4O2 and a molecular weight of 538.75 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID10302344
Molecular FormulaC32H47FN4O2
Molecular Weight538.75 g/mol
Exact Mass538.37
IUPAC Name1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1nn(CC)c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CCCCC4)C[C@@H]3c3cccc(F)c3)CC2)c1C
InChIInChI=1S/C32H47FN4O2/c1-4-29-23(3)30(37(5-2)34-29)24-12-16-35(17-13-24)19-26-20-36(21-28(26)25-10-9-11-27(33)18-25)22-32(31(38)39)14-7-6-8-15-32/h9-11,18,24,26,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t26-,28+/m0/s1
InChIKeyHPKOBJZQVYJVHX-XTEPFMGCSA-N
XLogP5.84
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 10302344) is 1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is CCc1nn(CC)c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CCCCC4)C[C@@H]3c3cccc(F)c3)CC2)c1C.
What is the InChIKey of 1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HPKOBJZQVYJVHX-XTEPFMGCSA-N. The full InChI is InChI=1S/C32H47FN4O2/c1-4-29-23(3)30(37(5-2)34-29)24-12-16-35(17-13-24)19-26-20-36(21-28(26)25-10-9-11-27(33)18-25)22-32(31(38)39)14-7-6-8-15-32/h9-11,18,24,26,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t26-,28+/m0/s1.
What are the key properties of 1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 538.75 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-3-[[4-(2,5-diethyl-4-methylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10302344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).