1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

C30H42FN5O2 — CID 70143275

IUPAC1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(c1ncccn1)C1CCN(C[C@@H]2CN(CC3(C(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C30H42FN5O2/c1-2-36(29-32-14-7-15-33-29)26-10-16-34(17-11-26)19-24-20-35(21-27(24)23-8-6-9-25(31)18-23)22-30(28(37)38)12-4-3-5-13-30/h6-9,14-15,18,24,26-27H,2-5,10-13,16-17,19-22H2,1H3,(H,37,38)/t24-,27-/m1/s1
InChIKeyYFLBHVAMDDWZIP-SHQCIBLASA-N
MW523.70 g/mol
LogP4.66
Rot. Bonds9

About 1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 70143275) has the molecular formula C30H42FN5O2 and a molecular weight of 523.70 g/mol. Its IUPAC name is 1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID70143275
Molecular FormulaC30H42FN5O2
Molecular Weight523.70 g/mol
Exact Mass523.33
IUPAC Name1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(c1ncccn1)C1CCN(C[C@@H]2CN(CC3(C(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C30H42FN5O2/c1-2-36(29-32-14-7-15-33-29)26-10-16-34(17-11-26)19-24-20-35(21-27(24)23-8-6-9-25(31)18-23)22-30(28(37)38)12-4-3-5-13-30/h6-9,14-15,18,24,26-27H,2-5,10-13,16-17,19-22H2,1H3,(H,37,38)/t24-,27-/m1/s1
InChIKeyYFLBHVAMDDWZIP-SHQCIBLASA-N
XLogP4.66
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]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-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 70143275) is 1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is CCN(c1ncccn1)C1CCN(C[C@@H]2CN(CC3(C(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of 1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YFLBHVAMDDWZIP-SHQCIBLASA-N. The full InChI is InChI=1S/C30H42FN5O2/c1-2-36(29-32-14-7-15-33-29)26-10-16-34(17-11-26)19-24-20-35(21-27(24)23-8-6-9-25(31)18-23)22-30(28(37)38)12-4-3-5-13-30/h6-9,14-15,18,24,26-27H,2-5,10-13,16-17,19-22H2,1H3,(H,37,38)/t24-,27-/m1/s1.
What are the key properties of 1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 523.70 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70143275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).