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

C29H33F2N5O4 — CID 156906029

IUPACN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cc(F)cc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1OC1CC(C)NNC1=O
InChIInChI=1S/C29H33F2N5O4/c1-16-9-18(5-7-23(16)40-24-10-17(2)34-35-28(24)39)27(38)33-14-26(37)36-22(6-8-25(36)29(3,4)15-32)19-11-20(30)13-21(31)12-19/h5,7,9,11-13,17,22,24-25,34H,6,8,10,14H2,1-4H3,(H,33,38)(H,35,39)/t17?,22-,24?,25+/m0/s1
InChIKeyONRHCHRZPVTQEA-XAGYGHHFSA-N
MW553.61 g/mol
LogP3.45
Rot. Bonds7

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

N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906029) has the molecular formula C29H33F2N5O4 and a molecular weight of 553.61 g/mol. Its IUPAC name is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
PubChem CID156906029
Molecular FormulaC29H33F2N5O4
Molecular Weight553.61 g/mol
Exact Mass553.25
IUPAC NameN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cc(F)cc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1OC1CC(C)NNC1=O
InChIInChI=1S/C29H33F2N5O4/c1-16-9-18(5-7-23(16)40-24-10-17(2)34-35-28(24)39)27(38)33-14-26(37)36-22(6-8-25(36)29(3,4)15-32)19-11-20(30)13-21(31)12-19/h5,7,9,11-13,17,22,24-25,34H,6,8,10,14H2,1-4H3,(H,33,38)(H,35,39)/t17?,22-,24?,25+/m0/s1
InChIKeyONRHCHRZPVTQEA-XAGYGHHFSA-N
XLogP3.45
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The IUPAC name of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906029) is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.
What is the SMILES notation for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The canonical SMILES for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is Cc1cc(C(=O)NCC(=O)N2[C@H](c3cc(F)cc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1OC1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The InChIKey is ONRHCHRZPVTQEA-XAGYGHHFSA-N. The full InChI is InChI=1S/C29H33F2N5O4/c1-16-9-18(5-7-23(16)40-24-10-17(2)34-35-28(24)39)27(38)33-14-26(37)36-22(6-8-25(36)29(3,4)15-32)19-11-20(30)13-21(31)12-19/h5,7,9,11-13,17,22,24-25,34H,6,8,10,14H2,1-4H3,(H,33,38)(H,35,39)/t17?,22-,24?,25+/m0/s1.
What are the key properties of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide has a molecular weight of 553.61 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).