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

C30H35F2N5O4 — CID 156906047

IUPACN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)cc(F)c1OC1CC(C)NNC1=O
InChIInChI=1S/C30H35F2N5O4/c1-16-11-20(14-22(32)26(16)41-24-12-17(2)35-36-28(24)39)27(38)34-18(3)29(40)37-23(19-7-6-8-21(31)13-19)9-10-25(37)30(4,5)15-33/h6-8,11,13-14,17-18,23-25,35H,9-10,12H2,1-5H3,(H,34,38)(H,36,39)/t17?,18-,23+,24?,25-/m1/s1
InChIKeyXULNSLKIYRWUTM-GFRRTOLXSA-N
MW567.64 g/mol
LogP3.83
Rot. Bonds7

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

N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906047) has the molecular formula C30H35F2N5O4 and a molecular weight of 567.64 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
PubChem CID156906047
Molecular FormulaC30H35F2N5O4
Molecular Weight567.64 g/mol
Exact Mass567.27
IUPAC NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)cc(F)c1OC1CC(C)NNC1=O
InChIInChI=1S/C30H35F2N5O4/c1-16-11-20(14-22(32)26(16)41-24-12-17(2)35-36-28(24)39)27(38)34-18(3)29(40)37-23(19-7-6-8-21(31)13-19)9-10-25(37)30(4,5)15-33/h6-8,11,13-14,17-18,23-25,35H,9-10,12H2,1-5H3,(H,34,38)(H,36,39)/t17?,18-,23+,24?,25-/m1/s1
InChIKeyXULNSLKIYRWUTM-GFRRTOLXSA-N
XLogP3.83
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906047) is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.
What is the SMILES notation for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The canonical SMILES for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-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(F)c3)CC[C@@H]2C(C)(C)C#N)cc(F)c1OC1CC(C)NNC1=O.
What is the InChIKey of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The InChIKey is XULNSLKIYRWUTM-GFRRTOLXSA-N. The full InChI is InChI=1S/C30H35F2N5O4/c1-16-11-20(14-22(32)26(16)41-24-12-17(2)35-36-28(24)39)27(38)34-18(3)29(40)37-23(19-7-6-8-21(31)13-19)9-10-25(37)30(4,5)15-33/h6-8,11,13-14,17-18,23-25,35H,9-10,12H2,1-5H3,(H,34,38)(H,36,39)/t17?,18-,23+,24?,25-/m1/s1.
What are the key properties of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide has a molecular weight of 567.64 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).