(2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C14H12ClF4N5O — CID 25155624

IUPAC(2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(-c2cccnc2Cl)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H12ClF4N5O/c1-7(13(25)22-6-14(17,18)19)23-12-9(16)5-21-11(24-12)8-3-2-4-20-10(8)15/h2-5,7H,6H2,1H3,(H,22,25)(H,21,23,24)/t7-/m0/s1
InChIKeyNKYYTNUSSVXXKK-ZETCQYMHSA-N
MW377.73 g/mol
LogP2.81
Rot. Bonds5

About (2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 25155624) has the molecular formula C14H12ClF4N5O and a molecular weight of 377.73 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID25155624
Molecular FormulaC14H12ClF4N5O
Molecular Weight377.73 g/mol
Exact Mass377.07
IUPAC Name(2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1nc(-c2cccnc2Cl)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H12ClF4N5O/c1-7(13(25)22-6-14(17,18)19)23-12-9(16)5-21-11(24-12)8-3-2-4-20-10(8)15/h2-5,7H,6H2,1H3,(H,22,25)(H,21,23,24)/t7-/m0/s1
InChIKeyNKYYTNUSSVXXKK-ZETCQYMHSA-N
XLogP2.81
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.73
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 25155624) is (2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1nc(-c2cccnc2Cl)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is NKYYTNUSSVXXKK-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H12ClF4N5O/c1-7(13(25)22-6-14(17,18)19)23-12-9(16)5-21-11(24-12)8-3-2-4-20-10(8)15/h2-5,7H,6H2,1H3,(H,22,25)(H,21,23,24)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 377.73 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 25155624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).