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

C16H14BrClF4N4 — CID 87180400

IUPAC(3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESFc1c(Cl)cc(C(F)(F)F)cc1CN[C@H]1CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C16H14BrClF4N4/c17-11-6-24-15(25-7-11)26-2-1-12(8-26)23-5-9-3-10(16(20,21)22)4-13(18)14(9)19/h3-4,6-7,12,23H,1-2,5,8H2/t12-/m0/s1
InChIKeyLWQGIKWBOQEWSK-LBPRGKRZSA-N
MW453.67 g/mol
LogP4.42
Rot. Bonds4

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

(3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 87180400) has the molecular formula C16H14BrClF4N4 and a molecular weight of 453.67 g/mol. Its IUPAC name is (3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID87180400
Molecular FormulaC16H14BrClF4N4
Molecular Weight453.67 g/mol
Exact Mass452.00
IUPAC Name(3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESFc1c(Cl)cc(C(F)(F)F)cc1CN[C@H]1CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C16H14BrClF4N4/c17-11-6-24-15(25-7-11)26-2-1-12(8-26)23-5-9-3-10(16(20,21)22)4-13(18)14(9)19/h3-4,6-7,12,23H,1-2,5,8H2/t12-/m0/s1
InChIKeyLWQGIKWBOQEWSK-LBPRGKRZSA-N
XLogP4.42
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 140532256
N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride
CID 87637814
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-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine
CID 66854252
1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 87635685
N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 68963336
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-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine
CID 66855357
(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 59860364
N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
CID 68963775
1-(5-bromopyrimidin-2-yl)-4-[(2,4-dichlorophenyl)methylamino]pyrrolidin-3-ol
CID 68960202

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (CID 87180400) is (3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is Fc1c(Cl)cc(C(F)(F)F)cc1CN[C@H]1CCN(c2ncc(Br)cn2)C1.
What is the InChIKey of (3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is LWQGIKWBOQEWSK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14BrClF4N4/c17-11-6-24-15(25-7-11)26-2-1-12(8-26)23-5-9-3-10(16(20,21)22)4-13(18)14(9)19/h3-4,6-7,12,23H,1-2,5,8H2/t12-/m0/s1.
What are the key properties of (3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
(3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 453.67 g/mol, XLogP of 4.42, 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-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 87180400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).