cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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

C29H31F2N9O4 — CID 118621111

IUPACcis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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(-c5[nH]nc6ncc(F)cc56)ncc4F)C3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C29H31F2N9O4/c1-14(2)39-6-7-40-18(10-21(41)24(42)23(40)29(39)44)12-34-28(43)15-4-3-5-17(8-15)35-26-20(31)13-33-27(36-26)22-19-9-16(30)11-32-25(19)38-37-22/h9-11,13-15,17,42H,3-8,12H2,1-2H3,(H,34,43)(H,32,37,38)(H,33,35,36)/t15-,17+/m1/s1
InChIKeyQODCKCVGRAVVMU-WBVHZDCISA-N
MW607.62 g/mol
LogP2.71
Rot. Bonds7

About cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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 118621111) has the molecular formula C29H31F2N9O4 and a molecular weight of 607.62 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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 CID118621111
Molecular FormulaC29H31F2N9O4
Molecular Weight607.62 g/mol
Exact Mass607.25
IUPAC Namecis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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(-c5[nH]nc6ncc(F)cc56)ncc4F)C3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C29H31F2N9O4/c1-14(2)39-6-7-40-18(10-21(41)24(42)23(40)29(39)44)12-34-28(43)15-4-3-5-17(8-15)35-26-20(31)13-33-27(36-26)22-19-9-16(30)11-32-25(19)38-37-22/h9-11,13-15,17,42H,3-8,12H2,1-2H3,(H,34,43)(H,32,37,38)(H,33,35,36)/t15-,17+/m1/s1
InChIKeyQODCKCVGRAVVMU-WBVHZDCISA-N
XLogP2.71
TPSA171.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.62
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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 118621111) is cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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(-c5[nH]nc6ncc(F)cc56)ncc4F)C3)cc(=O)c(O)c2C1=O.
What is the InChIKey of cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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 QODCKCVGRAVVMU-WBVHZDCISA-N. The full InChI is InChI=1S/C29H31F2N9O4/c1-14(2)39-6-7-40-18(10-21(41)24(42)23(40)29(39)44)12-34-28(43)15-4-3-5-17(8-15)35-26-20(31)13-33-27(36-26)22-19-9-16(30)11-32-25(19)38-37-22/h9-11,13-15,17,42H,3-8,12H2,1-2H3,(H,34,43)(H,32,37,38)(H,33,35,36)/t15-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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 607.62 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-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 118621111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).