[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone

C23H27BrFN7O — CID 67090522

IUPAC[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone
SMILESCN(C)CCn1cc(-c2ccc(F)cc2)c(C(=O)N2CCC[C@H]2CNc2ncc(Br)cn2)n1
InChIInChI=1S/C23H27BrFN7O/c1-30(2)10-11-31-15-20(16-5-7-18(25)8-6-16)21(29-31)22(33)32-9-3-4-19(32)14-28-23-26-12-17(24)13-27-23/h5-8,12-13,15,19H,3-4,9-11,14H2,1-2H3,(H,26,27,28)/t19-/m0/s1
InChIKeyCIDWOPYIDOVOAS-IBGZPJMESA-N
MW516.42 g/mol
LogP3.52
Rot. Bonds8

About [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone

[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone (PubChem CID 67090522) has the molecular formula C23H27BrFN7O and a molecular weight of 516.42 g/mol. Its IUPAC name is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone
PubChem CID67090522
Molecular FormulaC23H27BrFN7O
Molecular Weight516.42 g/mol
Exact Mass515.14
IUPAC Name[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone
SMILESCN(C)CCn1cc(-c2ccc(F)cc2)c(C(=O)N2CCC[C@H]2CNc2ncc(Br)cn2)n1
InChIInChI=1S/C23H27BrFN7O/c1-30(2)10-11-31-15-20(16-5-7-18(25)8-6-16)21(29-31)22(33)32-9-3-4-19(32)14-28-23-26-12-17(24)13-27-23/h5-8,12-13,15,19H,3-4,9-11,14H2,1-2H3,(H,26,27,28)/t19-/m0/s1
InChIKeyCIDWOPYIDOVOAS-IBGZPJMESA-N
XLogP3.52
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone (CID 67090522) is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone is CN(C)CCn1cc(-c2ccc(F)cc2)c(C(=O)N2CCC[C@H]2CNc2ncc(Br)cn2)n1.
What is the InChIKey of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is CIDWOPYIDOVOAS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27BrFN7O/c1-30(2)10-11-31-15-20(16-5-7-18(25)8-6-16)21(29-31)22(33)32-9-3-4-19(32)14-28-23-26-12-17(24)13-27-23/h5-8,12-13,15,19H,3-4,9-11,14H2,1-2H3,(H,26,27,28)/t19-/m0/s1.
What are the key properties of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone?
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 516.42 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 67090522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).