3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid

C21H17F3N4O2 — CID 23647107

IUPAC3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
SMILESN[C@H]1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H17F3N4O2/c22-15-6-17(24)16(23)5-13(15)14-8-28(9-18(14)25)20-7-19(26-10-27-20)11-2-1-3-12(4-11)21(29)30/h1-7,10,14,18H,8-9,25H2,(H,29,30)/t14-,18+/m1/s1
InChIKeyPAEWYHLNDGOPKM-KDOFPFPSSA-N
MW414.39 g/mol
LogP3.19
Rot. Bonds4

About 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid

3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid (PubChem CID 23647107) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
PubChem CID23647107
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
SMILESN[C@H]1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H17F3N4O2/c22-15-6-17(24)16(23)5-13(15)14-8-28(9-18(14)25)20-7-19(26-10-27-20)11-2-1-3-12(4-11)21(29)30/h1-7,10,14,18H,8-9,25H2,(H,29,30)/t14-,18+/m1/s1
InChIKeyPAEWYHLNDGOPKM-KDOFPFPSSA-N
XLogP3.19
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid (CID 23647107) is 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid is N[C@H]1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid?
The InChIKey is PAEWYHLNDGOPKM-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-15-6-17(24)16(23)5-13(15)14-8-28(9-18(14)25)20-7-19(26-10-27-20)11-2-1-3-12(4-11)21(29)30/h1-7,10,14,18H,8-9,25H2,(H,29,30)/t14-,18+/m1/s1.
What are the key properties of 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid?
3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid has a molecular weight of 414.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 23647107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).