N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide

C22H21F3N6O — CID 118308155

IUPACN-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide
SMILESCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C22H21F3N6O/c1-13-19(28-12-18(29-13)22(23,24)25)30-16-8-4-9-17(16)31-21(32)15-7-3-2-6-14(15)20-26-10-5-11-27-20/h2-3,5-7,10-12,16-17H,4,8-9H2,1H3,(H,28,30)(H,31,32)/t16-,17-/m0/s1
InChIKeyMDEPCIQZWCYPSS-IRXDYDNUSA-N
MW442.45 g/mol
LogP4.02
Rot. Bonds5

About N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide

N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide (PubChem CID 118308155) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide
PubChem CID118308155
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC NameN-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide
SMILESCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C22H21F3N6O/c1-13-19(28-12-18(29-13)22(23,24)25)30-16-8-4-9-17(16)31-21(32)15-7-3-2-6-14(15)20-26-10-5-11-27-20/h2-3,5-7,10-12,16-17H,4,8-9H2,1H3,(H,28,30)(H,31,32)/t16-,17-/m0/s1
InChIKeyMDEPCIQZWCYPSS-IRXDYDNUSA-N
XLogP4.02
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide (CID 118308155) is N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide is Cc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-c1ncccn1.
What is the InChIKey of N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide?
The InChIKey is MDEPCIQZWCYPSS-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-13-19(28-12-18(29-13)22(23,24)25)30-16-8-4-9-17(16)31-21(32)15-7-3-2-6-14(15)20-26-10-5-11-27-20/h2-3,5-7,10-12,16-17H,4,8-9H2,1H3,(H,28,30)(H,31,32)/t16-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide?
N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide has a molecular weight of 442.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 118308155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).