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

C29H31ClF3N5O4 — CID 156906106

IUPACN-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-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](c4cc(F)cc(Cl)c4)CC[C@@H]3C(C)(C)C#N)cc2F)C(=O)NN1
InChIInChI=1S/C29H31ClF3N5O4/c1-14-7-23(27(40)37-36-14)42-25-20(32)10-17(11-21(25)33)26(39)35-15(2)28(41)38-22(5-6-24(38)29(3,4)13-34)16-8-18(30)12-19(31)9-16/h8-12,14-15,22-24,36H,5-7H2,1-4H3,(H,35,39)(H,37,40)/t14?,15-,22+,23?,24-/m1/s1
InChIKeyFREBYLFIZHAAOJ-JQYLMXOUSA-N
MW606.05 g/mol
LogP4.32
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]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-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 156906106) has the molecular formula C29H31ClF3N5O4 and a molecular weight of 606.05 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]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

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]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
PubChem CID156906106
Molecular FormulaC29H31ClF3N5O4
Molecular Weight606.05 g/mol
Exact Mass605.20
IUPAC NameN-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-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](c4cc(F)cc(Cl)c4)CC[C@@H]3C(C)(C)C#N)cc2F)C(=O)NN1
InChIInChI=1S/C29H31ClF3N5O4/c1-14-7-23(27(40)37-36-14)42-25-20(32)10-17(11-21(25)33)26(39)35-15(2)28(41)38-22(5-6-24(38)29(3,4)13-34)16-8-18(30)12-19(31)9-16/h8-12,14-15,22-24,36H,5-7H2,1-4H3,(H,35,39)(H,37,40)/t14?,15-,22+,23?,24-/m1/s1
InChIKeyFREBYLFIZHAAOJ-JQYLMXOUSA-N
XLogP4.32
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.05
LogP ≤ 54.32
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-chloro-5-fluorophenyl)-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-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906106) is N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-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-chloro-5-fluorophenyl)-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-chloro-5-fluorophenyl)-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](c4cc(F)cc(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-chloro-5-fluorophenyl)-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 FREBYLFIZHAAOJ-JQYLMXOUSA-N. The full InChI is InChI=1S/C29H31ClF3N5O4/c1-14-7-23(27(40)37-36-14)42-25-20(32)10-17(11-21(25)33)26(39)35-15(2)28(41)38-22(5-6-24(38)29(3,4)13-34)16-8-18(30)12-19(31)9-16/h8-12,14-15,22-24,36H,5-7H2,1-4H3,(H,35,39)(H,37,40)/t14?,15-,22+,23?,24-/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]-3,5-difluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-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 606.05 g/mol, XLogP of 4.32, 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-chloro-5-fluorophenyl)-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 156906106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).