N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

C30H35ClFN5O4 — CID 156906093

IUPACN-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1c(OC2CC(C)NNC2=O)ccc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(Cl)c3)CC[C@@H]2C(C)(C)C#N)c1F
InChIInChI=1S/C30H35ClFN5O4/c1-16-13-24(28(39)36-35-16)41-23-11-9-21(26(32)17(23)2)27(38)34-18(3)29(40)37-22(19-7-6-8-20(31)14-19)10-12-25(37)30(4,5)15-33/h6-9,11,14,16,18,22,24-25,35H,10,12-13H2,1-5H3,(H,34,38)(H,36,39)/t16?,18-,22+,24?,25-/m1/s1
InChIKeyPSWXFKYBPVOITP-CMRDBLBPSA-N
MW584.09 g/mol
LogP4.35
Rot. Bonds7

About N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906093) has the molecular formula C30H35ClFN5O4 and a molecular weight of 584.09 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
PubChem CID156906093
Molecular FormulaC30H35ClFN5O4
Molecular Weight584.09 g/mol
Exact Mass583.24
IUPAC NameN-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1c(OC2CC(C)NNC2=O)ccc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(Cl)c3)CC[C@@H]2C(C)(C)C#N)c1F
InChIInChI=1S/C30H35ClFN5O4/c1-16-13-24(28(39)36-35-16)41-23-11-9-21(26(32)17(23)2)27(38)34-18(3)29(40)37-22(19-7-6-8-20(31)14-19)10-12-25(37)30(4,5)15-33/h6-9,11,14,16,18,22,24-25,35H,10,12-13H2,1-5H3,(H,34,38)(H,36,39)/t16?,18-,22+,24?,25-/m1/s1
InChIKeyPSWXFKYBPVOITP-CMRDBLBPSA-N
XLogP4.35
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.09
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The IUPAC name of N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906093) is N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.
What is the SMILES notation for N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The canonical SMILES for N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is Cc1c(OC2CC(C)NNC2=O)ccc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(Cl)c3)CC[C@@H]2C(C)(C)C#N)c1F.
What is the InChIKey of N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The InChIKey is PSWXFKYBPVOITP-CMRDBLBPSA-N. The full InChI is InChI=1S/C30H35ClFN5O4/c1-16-13-24(28(39)36-35-16)41-23-11-9-21(26(32)17(23)2)27(38)34-18(3)29(40)37-22(19-7-6-8-20(31)14-19)10-12-25(37)30(4,5)15-33/h6-9,11,14,16,18,22,24-25,35H,10,12-13H2,1-5H3,(H,34,38)(H,36,39)/t16?,18-,22+,24?,25-/m1/s1.
What are the key properties of N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide has a molecular weight of 584.09 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).