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

C29H34FN5O4 — CID 156906027

IUPACN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1OC1CC(C)NNC1=O
InChIInChI=1S/C29H34FN5O4/c1-17-12-20(8-10-23(17)39-24-13-18(2)33-34-28(24)38)27(37)32-15-26(36)35-22(19-6-5-7-21(30)14-19)9-11-25(35)29(3,4)16-31/h5-8,10,12,14,18,22,24-25,33H,9,11,13,15H2,1-4H3,(H,32,37)(H,34,38)/t18?,22-,24?,25+/m0/s1
InChIKeyWFAQTTSHGSXTSK-KZEMTVLKSA-N
MW535.62 g/mol
LogP3.31
Rot. Bonds7

About N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)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-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906027) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)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-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
PubChem CID156906027
Molecular FormulaC29H34FN5O4
Molecular Weight535.62 g/mol
Exact Mass535.26
IUPAC NameN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1OC1CC(C)NNC1=O
InChIInChI=1S/C29H34FN5O4/c1-17-12-20(8-10-23(17)39-24-13-18(2)33-34-28(24)38)27(37)32-15-26(36)35-22(19-6-5-7-21(30)14-19)9-11-25(35)29(3,4)16-31/h5-8,10,12,14,18,22,24-25,33H,9,11,13,15H2,1-4H3,(H,32,37)(H,34,38)/t18?,22-,24?,25+/m0/s1
InChIKeyWFAQTTSHGSXTSK-KZEMTVLKSA-N
XLogP3.31
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)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-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906027) is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is Cc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(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-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The InChIKey is WFAQTTSHGSXTSK-KZEMTVLKSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-17-12-20(8-10-23(17)39-24-13-18(2)33-34-28(24)38)27(37)32-15-26(36)35-22(19-6-5-7-21(30)14-19)9-11-25(35)29(3,4)16-31/h5-8,10,12,14,18,22,24-25,33H,9,11,13,15H2,1-4H3,(H,32,37)(H,34,38)/t18?,22-,24?,25+/m0/s1.
What are the key properties of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)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-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide has a molecular weight of 535.62 g/mol, XLogP of 3.31, 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-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).