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

C34H40F2N8O4 — CID 118638318

IUPACcis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCCCCOc1c2n(c(CNC(=O)[C@H]3CCC[C@@H](Nc4nc(-c5n[nH]c6ccc(F)cc56)ncc4F)C3)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C34H40F2N8O4/c1-4-5-13-48-30-27(45)16-23(44-12-11-43(19(2)3)34(47)29(30)44)17-38-33(46)20-7-6-8-22(14-20)39-31-25(36)18-37-32(40-31)28-24-15-21(35)9-10-26(24)41-42-28/h9-10,15-16,18-20,22H,4-8,11-14,17H2,1-3H3,(H,38,46)(H,41,42)(H,37,39,40)/t20-,22+/m0/s1
InChIKeyZJNAQSVKBKYTOJ-RBBKRZOGSA-N
MW662.74 g/mol
LogP4.79
Rot. Bonds11

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

cis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 118638318) has the molecular formula C34H40F2N8O4 and a molecular weight of 662.74 g/mol. Its IUPAC name is cis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
PubChem CID118638318
Molecular FormulaC34H40F2N8O4
Molecular Weight662.74 g/mol
Exact Mass662.31
IUPAC Namecis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCCCCOc1c2n(c(CNC(=O)[C@H]3CCC[C@@H](Nc4nc(-c5n[nH]c6ccc(F)cc56)ncc4F)C3)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C34H40F2N8O4/c1-4-5-13-48-30-27(45)16-23(44-12-11-43(19(2)3)34(47)29(30)44)17-38-33(46)20-7-6-8-22(14-20)39-31-25(36)18-37-32(40-31)28-24-15-21(35)9-10-26(24)41-42-28/h9-10,15-16,18-20,22H,4-8,11-14,17H2,1-3H3,(H,38,46)(H,41,42)(H,37,39,40)/t20-,22+/m0/s1
InChIKeyZJNAQSVKBKYTOJ-RBBKRZOGSA-N
XLogP4.79
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.74
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 118638318) is cis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is CCCCOc1c2n(c(CNC(=O)[C@H]3CCC[C@@H](Nc4nc(-c5n[nH]c6ccc(F)cc56)ncc4F)C3)cc1=O)CCN(C(C)C)C2=O.
What is the InChIKey of cis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is ZJNAQSVKBKYTOJ-RBBKRZOGSA-N. The full InChI is InChI=1S/C34H40F2N8O4/c1-4-5-13-48-30-27(45)16-23(44-12-11-43(19(2)3)34(47)29(30)44)17-38-33(46)20-7-6-8-22(14-20)39-31-25(36)18-37-32(40-31)28-24-15-21(35)9-10-26(24)41-42-28/h9-10,15-16,18-20,22H,4-8,11-14,17H2,1-3H3,(H,38,46)(H,41,42)(H,37,39,40)/t20-,22+/m0/s1.
What are the key properties of cis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
cis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 662.74 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 118638318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).