1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

C33H47FN4O2 — CID 10280836

IUPAC1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCn1nc2c(c1C1CCN(C[C@H]3CN(CC4(C(=O)O)CCCCC4)C[C@@H]3c3cccc(F)c3)CC1)CCCC2
InChIInChI=1S/C33H47FN4O2/c1-2-38-31(28-11-4-5-12-30(28)35-38)24-13-17-36(18-14-24)20-26-21-37(22-29(26)25-9-8-10-27(34)19-25)23-33(32(39)40)15-6-3-7-16-33/h8-10,19,24,26,29H,2-7,11-18,20-23H2,1H3,(H,39,40)/t26-,29+/m0/s1
InChIKeyKKYOAPVBHWEWQO-LITSAYRRSA-N
MW550.76 g/mol
LogP5.85
Rot. Bonds8

About 1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10280836) has the molecular formula C33H47FN4O2 and a molecular weight of 550.76 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-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-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID10280836
Molecular FormulaC33H47FN4O2
Molecular Weight550.76 g/mol
Exact Mass550.37
IUPAC Name1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCn1nc2c(c1C1CCN(C[C@H]3CN(CC4(C(=O)O)CCCCC4)C[C@@H]3c3cccc(F)c3)CC1)CCCC2
InChIInChI=1S/C33H47FN4O2/c1-2-38-31(28-11-4-5-12-30(28)35-38)24-13-17-36(18-14-24)20-26-21-37(22-29(26)25-9-8-10-27(34)19-25)23-33(32(39)40)15-6-3-7-16-33/h8-10,19,24,26,29H,2-7,11-18,20-23H2,1H3,(H,39,40)/t26-,29+/m0/s1
InChIKeyKKYOAPVBHWEWQO-LITSAYRRSA-N
XLogP5.85
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-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-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 10280836) is 1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-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-ethyl-4,5,6,7-tetrahydroindazol-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-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is CCn1nc2c(c1C1CCN(C[C@H]3CN(CC4(C(=O)O)CCCCC4)C[C@@H]3c3cccc(F)c3)CC1)CCCC2.
What is the InChIKey of 1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KKYOAPVBHWEWQO-LITSAYRRSA-N. The full InChI is InChI=1S/C33H47FN4O2/c1-2-38-31(28-11-4-5-12-30(28)35-38)24-13-17-36(18-14-24)20-26-21-37(22-29(26)25-9-8-10-27(34)19-25)23-33(32(39)40)15-6-3-7-16-33/h8-10,19,24,26,29H,2-7,11-18,20-23H2,1H3,(H,39,40)/t26-,29+/m0/s1.
What are the key properties of 1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
1-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 550.76 g/mol, XLogP of 5.85, 8 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-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10280836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).