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

C30H35ClFN5O4 — CID 156906095

IUPACN-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(Cl)c3)CC[C@@H]2C(C)(C)C#N)c(F)cc1OC1CC(C)NNC1=O
InChIInChI=1S/C30H35ClFN5O4/c1-16-11-21(22(32)14-24(16)41-25-12-17(2)35-36-28(25)39)27(38)34-18(3)29(40)37-23(19-7-6-8-20(31)13-19)9-10-26(37)30(4,5)15-33/h6-8,11,13-14,17-18,23,25-26,35H,9-10,12H2,1-5H3,(H,34,38)(H,36,39)/t17?,18-,23+,25?,26-/m1/s1
InChIKeyVTZAXPQLYVSSBL-YZFBWKEASA-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-5-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-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906095) 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-5-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-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
PubChem CID156906095
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-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(Cl)c3)CC[C@@H]2C(C)(C)C#N)c(F)cc1OC1CC(C)NNC1=O
InChIInChI=1S/C30H35ClFN5O4/c1-16-11-21(22(32)14-24(16)41-25-12-17(2)35-36-28(25)39)27(38)34-18(3)29(40)37-23(19-7-6-8-20(31)13-19)9-10-26(37)30(4,5)15-33/h6-8,11,13-14,17-18,23,25-26,35H,9-10,12H2,1-5H3,(H,34,38)(H,36,39)/t17?,18-,23+,25?,26-/m1/s1
InChIKeyVTZAXPQLYVSSBL-YZFBWKEASA-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

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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-5-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-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906095) is N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-5-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-5-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-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is Cc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(Cl)c3)CC[C@@H]2C(C)(C)C#N)c(F)cc1OC1CC(C)NNC1=O.
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-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The InChIKey is VTZAXPQLYVSSBL-YZFBWKEASA-N. The full InChI is InChI=1S/C30H35ClFN5O4/c1-16-11-21(22(32)14-24(16)41-25-12-17(2)35-36-28(25)39)27(38)34-18(3)29(40)37-23(19-7-6-8-20(31)13-19)9-10-26(37)30(4,5)15-33/h6-8,11,13-14,17-18,23,25-26,35H,9-10,12H2,1-5H3,(H,34,38)(H,36,39)/t17?,18-,23+,25?,26-/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-5-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-5-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-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).