(2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C17H17F4N9O — CID 25156454

IUPAC(2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1cc(-n2nc(Nc3ccc(F)cc3)nc2N)ncn1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H17F4N9O/c1-9(14(31)23-7-17(19,20)21)26-12-6-13(25-8-24-12)30-15(22)28-16(29-30)27-11-4-2-10(18)3-5-11/h2-6,8-9H,7H2,1H3,(H,23,31)(H,24,25,26)(H3,22,27,28,29)/t9-/m0/s1
InChIKeyHVXCBNQIEDFYKG-VIFPVBQESA-N
MW439.38 g/mol
LogP2.00
Rot. Bonds7

About (2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 25156454) has the molecular formula C17H17F4N9O and a molecular weight of 439.38 g/mol. Its IUPAC name is (2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID25156454
Molecular FormulaC17H17F4N9O
Molecular Weight439.38 g/mol
Exact Mass439.15
IUPAC Name(2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1cc(-n2nc(Nc3ccc(F)cc3)nc2N)ncn1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H17F4N9O/c1-9(14(31)23-7-17(19,20)21)26-12-6-13(25-8-24-12)30-15(22)28-16(29-30)27-11-4-2-10(18)3-5-11/h2-6,8-9H,7H2,1H3,(H,23,31)(H,24,25,26)(H3,22,27,28,29)/t9-/m0/s1
InChIKeyHVXCBNQIEDFYKG-VIFPVBQESA-N
XLogP2.00
TPSA135.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 25156454) is (2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1cc(-n2nc(Nc3ccc(F)cc3)nc2N)ncn1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is HVXCBNQIEDFYKG-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17F4N9O/c1-9(14(31)23-7-17(19,20)21)26-12-6-13(25-8-24-12)30-15(22)28-16(29-30)27-11-4-2-10(18)3-5-11/h2-6,8-9H,7H2,1H3,(H,23,31)(H,24,25,26)(H3,22,27,28,29)/t9-/m0/s1.
What are the key properties of (2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 439.38 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 25156454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).