(3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

C16H15BrF4N4 — CID 140532256

IUPAC(3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESFc1cc(C(F)(F)F)ccc1CN[C@H]1CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C16H15BrF4N4/c17-12-7-23-15(24-8-12)25-4-3-13(9-25)22-6-10-1-2-11(5-14(10)18)16(19,20)21/h1-2,5,7-8,13,22H,3-4,6,9H2/t13-/m0/s1
InChIKeyLSXMFYKEZHTRDP-ZDUSSCGKSA-N
MW419.22 g/mol
LogP3.77
Rot. Bonds4

About (3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

(3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 140532256) has the molecular formula C16H15BrF4N4 and a molecular weight of 419.22 g/mol. Its IUPAC name is (3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID140532256
Molecular FormulaC16H15BrF4N4
Molecular Weight419.22 g/mol
Exact Mass418.04
IUPAC Name(3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESFc1cc(C(F)(F)F)ccc1CN[C@H]1CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C16H15BrF4N4/c17-12-7-23-15(24-8-12)25-4-3-13(9-25)22-6-10-1-2-11(5-14(10)18)16(19,20)21/h1-2,5,7-8,13,22H,3-4,6,9H2/t13-/m0/s1
InChIKeyLSXMFYKEZHTRDP-ZDUSSCGKSA-N
XLogP3.77
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride
CID 87637814
N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine
CID 66854252
(3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 87180400
1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 87180659
N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
CID 68963775
1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 87635685
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 87635860
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride
CID 87635490
N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 68963336
(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 59860364
N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine
CID 66855357
N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 167821422

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (CID 140532256) is (3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is Fc1cc(C(F)(F)F)ccc1CN[C@H]1CCN(c2ncc(Br)cn2)C1.
What is the InChIKey of (3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is LSXMFYKEZHTRDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15BrF4N4/c17-12-7-23-15(24-8-12)25-4-3-13(9-25)22-6-10-1-2-11(5-14(10)18)16(19,20)21/h1-2,5,7-8,13,22H,3-4,6,9H2/t13-/m0/s1.
What are the key properties of (3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
(3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 419.22 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 140532256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).