(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine

C18H15ClF2N4S — CID 23647104

IUPAC(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
SMILESN[C@H]1CN(c2cc(-c3ccsc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1Cl
InChIInChI=1S/C18H15ClF2N4S/c19-13-4-15(21)14(20)3-11(13)12-6-25(7-16(12)22)18-5-17(23-9-24-18)10-1-2-26-8-10/h1-5,8-9,12,16H,6-7,22H2/t12-,16+/m1/s1
InChIKeyQWUWSZCVPDEKJJ-WBMJQRKESA-N
MW392.86 g/mol
LogP4.07
Rot. Bonds3

About (3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine

(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine (PubChem CID 23647104) has the molecular formula C18H15ClF2N4S and a molecular weight of 392.86 g/mol. Its IUPAC name is (3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
PubChem CID23647104
Molecular FormulaC18H15ClF2N4S
Molecular Weight392.86 g/mol
Exact Mass392.07
IUPAC Name(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine
SMILESN[C@H]1CN(c2cc(-c3ccsc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1Cl
InChIInChI=1S/C18H15ClF2N4S/c19-13-4-15(21)14(20)3-11(13)12-6-25(7-16(12)22)18-5-17(23-9-24-18)10-1-2-26-8-10/h1-5,8-9,12,16H,6-7,22H2/t12-,16+/m1/s1
InChIKeyQWUWSZCVPDEKJJ-WBMJQRKESA-N
XLogP4.07
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.07
H-Bond Donors ≤ 51
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 (3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine (CID 23647104) is (3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine is N[C@H]1CN(c2cc(-c3ccsc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1Cl.
What is the InChIKey of (3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
The InChIKey is QWUWSZCVPDEKJJ-WBMJQRKESA-N. The full InChI is InChI=1S/C18H15ClF2N4S/c19-13-4-15(21)14(20)3-11(13)12-6-25(7-16(12)22)18-5-17(23-9-24-18)10-1-2-26-8-10/h1-5,8-9,12,16H,6-7,22H2/t12-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine?
(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine has a molecular weight of 392.86 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-thiophen-3-ylpyrimidin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 23647104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).