[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid

C22H22ClF6N5O2 — CID 174189424

About [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid

[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 174189424) has the molecular formula C22H22ClF6N5O2 and a molecular weight of 537.89 g/mol. Its IUPAC name is [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 174189424
• Molecular Formula: C22H22ClF6N5O2
• Molecular Weight: 537.89 g/mol
• Exact Mass: 537.14
• IUPAC Name: [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: NC[C@@H]1CCN(c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ncc2C2=CCNC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21ClF3N5.C2HF3O2/c21-17-2-1-13(7-16(17)20(22,23)24)18-27-10-15(14-3-5-26-9-14)19(28-18)29-6-4-12(8-25)11-29;3-2(4,5)1(6)7/h1-3,7,10,12,26H,4-6,8-9,11,25H2;(H,6,7)/t12-;/m0./s1
• InChIKey: WBMQMEZQOGPRQX-YDALLXLXSA-N
• XLogP: 4.22
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.89
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid (CID 174189424) is [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid is NC[C@@H]1CCN(c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ncc2C2=CCNC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?

The InChIKey is WBMQMEZQOGPRQX-YDALLXLXSA-N. The full InChI is InChI=1S/C20H21ClF3N5.C2HF3O2/c21-17-2-1-13(7-16(17)20(22,23)24)18-27-10-15(14-3-5-26-9-14)19(28-18)29-6-4-12(8-25)11-29;3-2(4,5)1(6)7/h1-3,7,10,12,26H,4-6,8-9,11,25H2;(H,6,7)/t12-;/m0./s1.

What are the key properties of [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?

[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 537.89 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174189424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).