(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide

C9H9ClF4N4O — CID 58897091

IUPAC(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(Cl)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H9ClF4N4O/c1-4(7(19)16-3-9(12,13)14)17-6-5(11)2-15-8(10)18-6/h2,4H,3H2,1H3,(H,16,19)(H,15,17,18)/t4-/m0/s1
InChIKeyMFMMPFLTLDUQQZ-BYPYZUCNSA-N
MW300.64 g/mol
LogP1.75
Rot. Bonds4

About (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58897091) has the molecular formula C9H9ClF4N4O and a molecular weight of 300.64 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID58897091
Molecular FormulaC9H9ClF4N4O
Molecular Weight300.64 g/mol
Exact Mass300.04
IUPAC Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(Cl)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H9ClF4N4O/c1-4(7(19)16-3-9(12,13)14)17-6-5(11)2-15-8(10)18-6/h2,4H,3H2,1H3,(H,16,19)(H,15,17,18)/t4-/m0/s1
InChIKeyMFMMPFLTLDUQQZ-BYPYZUCNSA-N
XLogP1.75
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.64
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 58897091) is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1nc(Cl)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is MFMMPFLTLDUQQZ-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H9ClF4N4O/c1-4(7(19)16-3-9(12,13)14)17-6-5(11)2-15-8(10)18-6/h2,4H,3H2,1H3,(H,16,19)(H,15,17,18)/t4-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 300.64 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58897091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).