cis-(1S,3R)-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]cyclohexane-1-carboxamide

C30H32F2N8O4 — CID 118638316

IUPACcis-(1S,3R)-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]cyclohexane-1-carboxamide
SMILESCC(C)N1CCn2c(CNC(=O)[C@H]3CCC[C@@H](Nc4nc(-c5n[nH]c6ccc(F)cc56)ncc4F)C3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C30H32F2N8O4/c1-15(2)39-8-9-40-19(12-23(41)26(42)25(40)30(39)44)13-34-29(43)16-4-3-5-18(10-16)35-27-21(32)14-33-28(36-27)24-20-11-17(31)6-7-22(20)37-38-24/h6-7,11-12,14-16,18,42H,3-5,8-10,13H2,1-2H3,(H,34,43)(H,37,38)(H,33,35,36)/t16-,18+/m0/s1
InChIKeyZWUPCMMBAONOIX-FUHWJXTLSA-N
MW606.63 g/mol
LogP3.32
Rot. Bonds7

About cis-(1S,3R)-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]cyclohexane-1-carboxamide

cis-(1S,3R)-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]cyclohexane-1-carboxamide (PubChem CID 118638316) has the molecular formula C30H32F2N8O4 and a molecular weight of 606.63 g/mol. Its IUPAC name is cis-(1S,3R)-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]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-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]cyclohexane-1-carboxamide
PubChem CID118638316
Molecular FormulaC30H32F2N8O4
Molecular Weight606.63 g/mol
Exact Mass606.25
IUPAC Namecis-(1S,3R)-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]cyclohexane-1-carboxamide
SMILESCC(C)N1CCn2c(CNC(=O)[C@H]3CCC[C@@H](Nc4nc(-c5n[nH]c6ccc(F)cc56)ncc4F)C3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C30H32F2N8O4/c1-15(2)39-8-9-40-19(12-23(41)26(42)25(40)30(39)44)13-34-29(43)16-4-3-5-18(10-16)35-27-21(32)14-33-28(36-27)24-20-11-17(31)6-7-22(20)37-38-24/h6-7,11-12,14-16,18,42H,3-5,8-10,13H2,1-2H3,(H,34,43)(H,37,38)(H,33,35,36)/t16-,18+/m0/s1
InChIKeyZWUPCMMBAONOIX-FUHWJXTLSA-N
XLogP3.32
TPSA158.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.63
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze cis-(1S,3R)-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]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-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]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-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]cyclohexane-1-carboxamide (CID 118638316) is cis-(1S,3R)-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]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-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]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-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]cyclohexane-1-carboxamide is CC(C)N1CCn2c(CNC(=O)[C@H]3CCC[C@@H](Nc4nc(-c5n[nH]c6ccc(F)cc56)ncc4F)C3)cc(=O)c(O)c2C1=O.
What is the InChIKey of cis-(1S,3R)-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]cyclohexane-1-carboxamide?
The InChIKey is ZWUPCMMBAONOIX-FUHWJXTLSA-N. The full InChI is InChI=1S/C30H32F2N8O4/c1-15(2)39-8-9-40-19(12-23(41)26(42)25(40)30(39)44)13-34-29(43)16-4-3-5-18(10-16)35-27-21(32)14-33-28(36-27)24-20-11-17(31)6-7-22(20)37-38-24/h6-7,11-12,14-16,18,42H,3-5,8-10,13H2,1-2H3,(H,34,43)(H,37,38)(H,33,35,36)/t16-,18+/m0/s1.
What are the key properties of cis-(1S,3R)-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]cyclohexane-1-carboxamide?
cis-(1S,3R)-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]cyclohexane-1-carboxamide has a molecular weight of 606.63 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-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]cyclohexane-1-carboxamide is sourced from PubChem (CID 118638316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).