N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide

C33H37F2N5O5 — CID 11643019

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOC[C@H]1CCCN1C(=O)c1cncc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C33H37F2N5O5/c1-45-20-27-8-5-10-40(27)32(43)24-15-23(17-36-18-24)31(42)38-28(14-22-12-25(34)16-26(35)13-22)30(41)29-33(44)39(11-9-37-29)19-21-6-3-2-4-7-21/h2-4,6-7,12-13,15-18,27-30,37,41H,5,8-11,14,19-20H2,1H3,(H,38,42)/t27-,28+,29+,30+/m1/s1
InChIKeyUQRTVLFQCWOQFH-RYTSNQFKSA-N
MW621.69 g/mol
LogP2.31
Rot. Bonds11

About N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 11643019) has the molecular formula C33H37F2N5O5 and a molecular weight of 621.69 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID11643019
Molecular FormulaC33H37F2N5O5
Molecular Weight621.69 g/mol
Exact Mass621.28
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOC[C@H]1CCCN1C(=O)c1cncc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C33H37F2N5O5/c1-45-20-27-8-5-10-40(27)32(43)24-15-23(17-36-18-24)31(42)38-28(14-22-12-25(34)16-26(35)13-22)30(41)29-33(44)39(11-9-37-29)19-21-6-3-2-4-7-21/h2-4,6-7,12-13,15-18,27-30,37,41H,5,8-11,14,19-20H2,1H3,(H,38,42)/t27-,28+,29+,30+/m1/s1
InChIKeyUQRTVLFQCWOQFH-RYTSNQFKSA-N
XLogP2.31
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide (CID 11643019) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide is COC[C@H]1CCCN1C(=O)c1cncc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1.
What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is UQRTVLFQCWOQFH-RYTSNQFKSA-N. The full InChI is InChI=1S/C33H37F2N5O5/c1-45-20-27-8-5-10-40(27)32(43)24-15-23(17-36-18-24)31(42)38-28(14-22-12-25(34)16-26(35)13-22)30(41)29-33(44)39(11-9-37-29)19-21-6-3-2-4-7-21/h2-4,6-7,12-13,15-18,27-30,37,41H,5,8-11,14,19-20H2,1H3,(H,38,42)/t27-,28+,29+,30+/m1/s1.
What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 621.69 g/mol, XLogP of 2.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 11643019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).