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

C23H22F4N6O — CID 91827608

IUPACN-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide
SMILESCCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1cc(F)ccc1-c1ncccn1
InChIInChI=1S/C23H22F4N6O/c1-2-16-21(30-12-19(31-16)23(25,26)27)32-17-5-3-6-18(17)33-22(34)15-11-13(24)7-8-14(15)20-28-9-4-10-29-20/h4,7-12,17-18H,2-3,5-6H2,1H3,(H,30,32)(H,33,34)/t17-,18-/m0/s1
InChIKeyVNMUBFFMEFDEDV-ROUUACIJSA-N
MW474.46 g/mol
LogP4.42
Rot. Bonds6

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

N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide (PubChem CID 91827608) has the molecular formula C23H22F4N6O and a molecular weight of 474.46 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide
PubChem CID91827608
Molecular FormulaC23H22F4N6O
Molecular Weight474.46 g/mol
Exact Mass474.18
IUPAC NameN-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide
SMILESCCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1cc(F)ccc1-c1ncccn1
InChIInChI=1S/C23H22F4N6O/c1-2-16-21(30-12-19(31-16)23(25,26)27)32-17-5-3-6-18(17)33-22(34)15-11-13(24)7-8-14(15)20-28-9-4-10-29-20/h4,7-12,17-18H,2-3,5-6H2,1H3,(H,30,32)(H,33,34)/t17-,18-/m0/s1
InChIKeyVNMUBFFMEFDEDV-ROUUACIJSA-N
XLogP4.42
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.42
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-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide (CID 91827608) is N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide is CCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1cc(F)ccc1-c1ncccn1.
What is the InChIKey of N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide?
The InChIKey is VNMUBFFMEFDEDV-ROUUACIJSA-N. The full InChI is InChI=1S/C23H22F4N6O/c1-2-16-21(30-12-19(31-16)23(25,26)27)32-17-5-3-6-18(17)33-22(34)15-11-13(24)7-8-14(15)20-28-9-4-10-29-20/h4,7-12,17-18H,2-3,5-6H2,1H3,(H,30,32)(H,33,34)/t17-,18-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide?
N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide has a molecular weight of 474.46 g/mol, XLogP of 4.42, 6 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-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-5-fluoro-2-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 91827608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).