1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C35H39F4N5O4 — CID 130186974

IUPAC1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCC[C@H]1CN(C(=O)[C@]2(F)CN(c3ncccn3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C35H39F4N5O4/c1-3-22-18-43(19-28(22)27-10-7-25(35(37,38)39)17-30(27)42-15-11-24(12-16-42)31(45)46)32(47)34(36)21-44(33-40-13-4-14-41-33)20-29(34)23-5-8-26(48-2)9-6-23/h4-10,13-14,17,22,24,28-29H,3,11-12,15-16,18-21H2,1-2H3,(H,45,46)/t22-,28-,29-,34-/m0/s1
InChIKeyZNPQNXZHPFAPGB-FVXYMULWSA-N
MW669.72 g/mol
LogP5.77
Rot. Bonds8

About 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130186974) has the molecular formula C35H39F4N5O4 and a molecular weight of 669.72 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID130186974
Molecular FormulaC35H39F4N5O4
Molecular Weight669.72 g/mol
Exact Mass669.29
IUPAC Name1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCC[C@H]1CN(C(=O)[C@]2(F)CN(c3ncccn3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C35H39F4N5O4/c1-3-22-18-43(19-28(22)27-10-7-25(35(37,38)39)17-30(27)42-15-11-24(12-16-42)31(45)46)32(47)34(36)21-44(33-40-13-4-14-41-33)20-29(34)23-5-8-26(48-2)9-6-23/h4-10,13-14,17,22,24,28-29H,3,11-12,15-16,18-21H2,1-2H3,(H,45,46)/t22-,28-,29-,34-/m0/s1
InChIKeyZNPQNXZHPFAPGB-FVXYMULWSA-N
XLogP5.77
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.72
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130186974) is 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CC[C@H]1CN(C(=O)[C@]2(F)CN(c3ncccn3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is ZNPQNXZHPFAPGB-FVXYMULWSA-N. The full InChI is InChI=1S/C35H39F4N5O4/c1-3-22-18-43(19-28(22)27-10-7-25(35(37,38)39)17-30(27)42-15-11-24(12-16-42)31(45)46)32(47)34(36)21-44(33-40-13-4-14-41-33)20-29(34)23-5-8-26(48-2)9-6-23/h4-10,13-14,17,22,24,28-29H,3,11-12,15-16,18-21H2,1-2H3,(H,45,46)/t22-,28-,29-,34-/m0/s1.
What are the key properties of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 669.72 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130186974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).