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

C23H22F3N5O — CID 23647109

IUPAC3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1
InChIInChI=1S/C23H22F3N5O/c1-30(2)23(32)14-5-3-4-13(6-14)21-9-22(29-12-28-21)31-10-16(20(27)11-31)15-7-18(25)19(26)8-17(15)24/h3-9,12,16,20H,10-11,27H2,1-2H3/t16-,20+/m1/s1
InChIKeyLUCRWOVIRFVMSM-UZLBHIALSA-N
MW441.46 g/mol
LogP3.19
Rot. Bonds4

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

3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 23647109) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide
PubChem CID23647109
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1
InChIInChI=1S/C23H22F3N5O/c1-30(2)23(32)14-5-3-4-13(6-14)21-9-22(29-12-28-21)31-10-16(20(27)11-31)15-7-18(25)19(26)8-17(15)24/h3-9,12,16,20H,10-11,27H2,1-2H3/t16-,20+/m1/s1
InChIKeyLUCRWOVIRFVMSM-UZLBHIALSA-N
XLogP3.19
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.19
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 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide (CID 23647109) is 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1.
What is the InChIKey of 3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is LUCRWOVIRFVMSM-UZLBHIALSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-30(2)23(32)14-5-3-4-13(6-14)21-9-22(29-12-28-21)31-10-16(20(27)11-31)15-7-18(25)19(26)8-17(15)24/h3-9,12,16,20H,10-11,27H2,1-2H3/t16-,20+/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]-N,N-dimethylbenzamide?
3-[6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 441.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 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]-N,N-dimethylbenzamide is sourced from PubChem (CID 23647109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).