3-cyclopropyl-3-[[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]propanamide

C29H30F2N8O4 — CID 118638468

IUPAC3-cyclopropyl-3-[[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]propanamide
SMILESCC(C)N1CCn2c(CNC(=O)CC(Nc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)C3CC3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C29H30F2N8O4/c1-14(2)38-7-8-39-17(10-22(40)26(42)25(39)29(38)43)12-32-23(41)11-21(15-3-4-15)34-27-19(31)13-33-28(35-27)24-18-9-16(30)5-6-20(18)36-37-24/h5-6,9-10,13-15,21,42H,3-4,7-8,11-12H2,1-2H3,(H,32,41)(H,36,37)(H,33,34,35)
InChIKeyZNMCGEPGBLWIHH-UHFFFAOYSA-N
MW592.61 g/mol
LogP2.93
Rot. Bonds9

About 3-cyclopropyl-3-[[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]propanamide

3-cyclopropyl-3-[[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]propanamide (PubChem CID 118638468) has the molecular formula C29H30F2N8O4 and a molecular weight of 592.61 g/mol. Its IUPAC name is 3-cyclopropyl-3-[[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]propanamide.

Molecular Properties

Compound Name3-cyclopropyl-3-[[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]propanamide
PubChem CID118638468
Molecular FormulaC29H30F2N8O4
Molecular Weight592.61 g/mol
Exact Mass592.24
IUPAC Name3-cyclopropyl-3-[[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]propanamide
SMILESCC(C)N1CCn2c(CNC(=O)CC(Nc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)C3CC3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C29H30F2N8O4/c1-14(2)38-7-8-39-17(10-22(40)26(42)25(39)29(38)43)12-32-23(41)11-21(15-3-4-15)34-27-19(31)13-33-28(35-27)24-18-9-16(30)5-6-20(18)36-37-24/h5-6,9-10,13-15,21,42H,3-4,7-8,11-12H2,1-2H3,(H,32,41)(H,36,37)(H,33,34,35)
InChIKeyZNMCGEPGBLWIHH-UHFFFAOYSA-N
XLogP2.93
TPSA158.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.61
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-cyclopropyl-3-[[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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[[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]propanamide?
The IUPAC name of 3-cyclopropyl-3-[[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]propanamide (CID 118638468) is 3-cyclopropyl-3-[[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]propanamide.
What is the SMILES notation for 3-cyclopropyl-3-[[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]propanamide?
The canonical SMILES for 3-cyclopropyl-3-[[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]propanamide is CC(C)N1CCn2c(CNC(=O)CC(Nc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)C3CC3)cc(=O)c(O)c2C1=O.
What is the InChIKey of 3-cyclopropyl-3-[[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]propanamide?
The InChIKey is ZNMCGEPGBLWIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O4/c1-14(2)38-7-8-39-17(10-22(40)26(42)25(39)29(38)43)12-32-23(41)11-21(15-3-4-15)34-27-19(31)13-33-28(35-27)24-18-9-16(30)5-6-20(18)36-37-24/h5-6,9-10,13-15,21,42H,3-4,7-8,11-12H2,1-2H3,(H,32,41)(H,36,37)(H,33,34,35).
What are the key properties of 3-cyclopropyl-3-[[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]propanamide?
3-cyclopropyl-3-[[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]propanamide has a molecular weight of 592.61 g/mol, XLogP of 2.93, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[[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]propanamide is sourced from PubChem (CID 118638468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).