(2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide

C28H30F2N8O4 — CID 118638405

IUPAC(2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(-c2n[nH]c3ccc(F)cc23)ncc1F)C(=O)NCc1cc(=O)c(O)c2n1CCN(C(C)C)C2=O
InChIInChI=1S/C28H30F2N8O4/c1-13(2)21(33-25-18(30)12-31-26(34-25)22-17-9-15(29)5-6-19(17)35-36-22)27(41)32-11-16-10-20(39)24(40)23-28(42)37(14(3)4)7-8-38(16)23/h5-6,9-10,12-14,21,40H,7-8,11H2,1-4H3,(H,32,41)(H,35,36)(H,31,33,34)/t21-/m0/s1
InChIKeyGULBKAILIKJSDJ-NRFANRHFSA-N
MW580.60 g/mol
LogP2.78
Rot. Bonds8

About (2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide

(2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide (PubChem CID 118638405) has the molecular formula C28H30F2N8O4 and a molecular weight of 580.60 g/mol. Its IUPAC name is (2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide
PubChem CID118638405
Molecular FormulaC28H30F2N8O4
Molecular Weight580.60 g/mol
Exact Mass580.24
IUPAC Name(2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(-c2n[nH]c3ccc(F)cc23)ncc1F)C(=O)NCc1cc(=O)c(O)c2n1CCN(C(C)C)C2=O
InChIInChI=1S/C28H30F2N8O4/c1-13(2)21(33-25-18(30)12-31-26(34-25)22-17-9-15(29)5-6-19(17)35-36-22)27(41)32-11-16-10-20(39)24(40)23-28(42)37(14(3)4)7-8-38(16)23/h5-6,9-10,12-14,21,40H,7-8,11H2,1-4H3,(H,32,41)(H,35,36)(H,31,33,34)/t21-/m0/s1
InChIKeyGULBKAILIKJSDJ-NRFANRHFSA-N
XLogP2.78
TPSA158.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide (CID 118638405) is (2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide is CC(C)[C@H](Nc1nc(-c2n[nH]c3ccc(F)cc23)ncc1F)C(=O)NCc1cc(=O)c(O)c2n1CCN(C(C)C)C2=O.
What is the InChIKey of (2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide?
The InChIKey is GULBKAILIKJSDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30F2N8O4/c1-13(2)21(33-25-18(30)12-31-26(34-25)22-17-9-15(29)5-6-19(17)35-36-22)27(41)32-11-16-10-20(39)24(40)23-28(42)37(14(3)4)7-8-38(16)23/h5-6,9-10,12-14,21,40H,7-8,11H2,1-4H3,(H,32,41)(H,35,36)(H,31,33,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide?
(2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide has a molecular weight of 580.60 g/mol, XLogP of 2.78, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 118638405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).