2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid

C31H44FN5O2 — CID 70154738

IUPAC2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
SMILESCCCN(c1ncccn1)C1CCN(C[C@H]2CN(C3(CC(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C31H44FN5O2/c1-2-16-37(30-33-14-7-15-34-30)27-10-17-35(18-11-27)21-25-22-36(23-28(25)24-8-6-9-26(32)19-24)31(20-29(38)39)12-4-3-5-13-31/h6-9,14-15,19,25,27-28H,2-5,10-13,16-18,20-23H2,1H3,(H,38,39)/t25-,28+/m0/s1
InChIKeyBBJXVKUAKBEDKR-LBNVMWSVSA-N
MW537.72 g/mol
LogP5.19
Rot. Bonds10

About 2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid

2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid (PubChem CID 70154738) has the molecular formula C31H44FN5O2 and a molecular weight of 537.72 g/mol. Its IUPAC name is 2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
PubChem CID70154738
Molecular FormulaC31H44FN5O2
Molecular Weight537.72 g/mol
Exact Mass537.35
IUPAC Name2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
SMILESCCCN(c1ncccn1)C1CCN(C[C@H]2CN(C3(CC(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C31H44FN5O2/c1-2-16-37(30-33-14-7-15-34-30)27-10-17-35(18-11-27)21-25-22-36(23-28(25)24-8-6-9-26(32)19-24)31(20-29(38)39)12-4-3-5-13-31/h6-9,14-15,19,25,27-28H,2-5,10-13,16-18,20-23H2,1H3,(H,38,39)/t25-,28+/m0/s1
InChIKeyBBJXVKUAKBEDKR-LBNVMWSVSA-N
XLogP5.19
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid (CID 70154738) is 2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid is CCCN(c1ncccn1)C1CCN(C[C@H]2CN(C3(CC(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of 2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?
The InChIKey is BBJXVKUAKBEDKR-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H44FN5O2/c1-2-16-37(30-33-14-7-15-34-30)27-10-17-35(18-11-27)21-25-22-36(23-28(25)24-8-6-9-26(32)19-24)31(20-29(38)39)12-4-3-5-13-31/h6-9,14-15,19,25,27-28H,2-5,10-13,16-18,20-23H2,1H3,(H,38,39)/t25-,28+/m0/s1.
What are the key properties of 2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?
2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid has a molecular weight of 537.72 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 70154738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).