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

C29H32ClF2N5O4 — CID 156906096

IUPACN-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCC1CC(Oc2c(F)cc(C(=O)N[C@H](C)C(=O)N3[C@H](c4cccc(Cl)c4)CC[C@@H]3C(C)(C)C#N)cc2F)C(=O)NN1
InChIInChI=1S/C29H32ClF2N5O4/c1-15-10-23(27(39)36-35-15)41-25-20(31)12-18(13-21(25)32)26(38)34-16(2)28(40)37-22(17-6-5-7-19(30)11-17)8-9-24(37)29(3,4)14-33/h5-7,11-13,15-16,22-24,35H,8-10H2,1-4H3,(H,34,38)(H,36,39)/t15?,16-,22+,23?,24-/m1/s1
InChIKeyOMIGCBQYJASHFK-QMKKAELBSA-N
MW588.06 g/mol
LogP4.18
Rot. Bonds7

About N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-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]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906096) has the molecular formula C29H32ClF2N5O4 and a molecular weight of 588.06 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]-3,5-difluoro-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]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
PubChem CID156906096
Molecular FormulaC29H32ClF2N5O4
Molecular Weight588.06 g/mol
Exact Mass587.21
IUPAC NameN-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCC1CC(Oc2c(F)cc(C(=O)N[C@H](C)C(=O)N3[C@H](c4cccc(Cl)c4)CC[C@@H]3C(C)(C)C#N)cc2F)C(=O)NN1
InChIInChI=1S/C29H32ClF2N5O4/c1-15-10-23(27(39)36-35-15)41-25-20(31)12-18(13-21(25)32)26(38)34-16(2)28(40)37-22(17-6-5-7-19(30)11-17)8-9-24(37)29(3,4)14-33/h5-7,11-13,15-16,22-24,35H,8-10H2,1-4H3,(H,34,38)(H,36,39)/t15?,16-,22+,23?,24-/m1/s1
InChIKeyOMIGCBQYJASHFK-QMKKAELBSA-N
XLogP4.18
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.06
LogP ≤ 54.18
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]-3,5-difluoro-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]-3,5-difluoro-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]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906096) is N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-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]-3,5-difluoro-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]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is CC1CC(Oc2c(F)cc(C(=O)N[C@H](C)C(=O)N3[C@H](c4cccc(Cl)c4)CC[C@@H]3C(C)(C)C#N)cc2F)C(=O)NN1.
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]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The InChIKey is OMIGCBQYJASHFK-QMKKAELBSA-N. The full InChI is InChI=1S/C29H32ClF2N5O4/c1-15-10-23(27(39)36-35-15)41-25-20(31)12-18(13-21(25)32)26(38)34-16(2)28(40)37-22(17-6-5-7-19(30)11-17)8-9-24(37)29(3,4)14-33/h5-7,11-13,15-16,22-24,35H,8-10H2,1-4H3,(H,34,38)(H,36,39)/t15?,16-,22+,23?,24-/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]-3,5-difluoro-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]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide has a molecular weight of 588.06 g/mol, XLogP of 4.18, 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]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).