N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide

C29H34ClFN6O4 — CID 156906104

IUPACN-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cc(F)cc(Cl)c3)CC[C@@H]2C(C)(C)C#N)ccc1OC1CC(C)NNC1=O
InChIInChI=1S/C29H34ClFN6O4/c1-15-10-24(27(39)36-35-15)41-23-8-6-21(33-16(23)2)26(38)34-17(3)28(40)37-22(7-9-25(37)29(4,5)14-32)18-11-19(30)13-20(31)12-18/h6,8,11-13,15,17,22,24-25,35H,7,9-10H2,1-5H3,(H,34,38)(H,36,39)/t15?,17-,22+,24?,25-/m1/s1
InChIKeyVMJUYFMNMCMCLV-MQARDUEOSA-N
MW585.08 g/mol
LogP3.74
Rot. Bonds7

About N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide

N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide (PubChem CID 156906104) has the molecular formula C29H34ClFN6O4 and a molecular weight of 585.08 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide
PubChem CID156906104
Molecular FormulaC29H34ClFN6O4
Molecular Weight585.08 g/mol
Exact Mass584.23
IUPAC NameN-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cc(F)cc(Cl)c3)CC[C@@H]2C(C)(C)C#N)ccc1OC1CC(C)NNC1=O
InChIInChI=1S/C29H34ClFN6O4/c1-15-10-24(27(39)36-35-15)41-23-8-6-21(33-16(23)2)26(38)34-17(3)28(40)37-22(7-9-25(37)29(4,5)14-32)18-11-19(30)13-20(31)12-18/h6,8,11-13,15,17,22,24-25,35H,7,9-10H2,1-5H3,(H,34,38)(H,36,39)/t15?,17-,22+,24?,25-/m1/s1
InChIKeyVMJUYFMNMCMCLV-MQARDUEOSA-N
XLogP3.74
TPSA136.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.08
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide?
The IUPAC name of N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide (CID 156906104) is N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide is Cc1nc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cc(F)cc(Cl)c3)CC[C@@H]2C(C)(C)C#N)ccc1OC1CC(C)NNC1=O.
What is the InChIKey of N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide?
The InChIKey is VMJUYFMNMCMCLV-MQARDUEOSA-N. The full InChI is InChI=1S/C29H34ClFN6O4/c1-15-10-24(27(39)36-35-15)41-23-8-6-21(33-16(23)2)26(38)34-17(3)28(40)37-22(7-9-25(37)29(4,5)14-32)18-11-19(30)13-20(31)12-18/h6,8,11-13,15,17,22,24-25,35H,7,9-10H2,1-5H3,(H,34,38)(H,36,39)/t15?,17-,22+,24?,25-/m1/s1.
What are the key properties of N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide?
N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide has a molecular weight of 585.08 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-(6-methyl-3-oxodiazinan-4-yl)oxypyridine-2-carboxamide is sourced from PubChem (CID 156906104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).