N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide

C29H34F2N4O4 — CID 165139821

IUPACN-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)CNC(=O)N3CCOCC3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C29H34F2N4O4/c1-29(9-10-29)22-8-7-20(15-23(22)31)26(19-5-3-2-4-6-19)33-27(37)24-16-21(30)18-35(24)25(36)17-32-28(38)34-11-13-39-14-12-34/h2-8,15,21,24,26H,9-14,16-18H2,1H3,(H,32,38)(H,33,37)/t21-,24+,26+/m1/s1
InChIKeyDMRWDWDGHMIMBU-DSBYRVASSA-N
MW540.61 g/mol
LogP3.06
Rot. Bonds7

About N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide

N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide (PubChem CID 165139821) has the molecular formula C29H34F2N4O4 and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide
PubChem CID165139821
Molecular FormulaC29H34F2N4O4
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC NameN-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)CNC(=O)N3CCOCC3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C29H34F2N4O4/c1-29(9-10-29)22-8-7-20(15-23(22)31)26(19-5-3-2-4-6-19)33-27(37)24-16-21(30)18-35(24)25(36)17-32-28(38)34-11-13-39-14-12-34/h2-8,15,21,24,26H,9-14,16-18H2,1H3,(H,32,38)(H,33,37)/t21-,24+,26+/m1/s1
InChIKeyDMRWDWDGHMIMBU-DSBYRVASSA-N
XLogP3.06
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide with MolForge

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Related Compounds

US10285989, Example 170
CID 145996240
US10285989, Example 171
CID 145996241
[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 165138399
[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate
CID 165138528
[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate
CID 165138529
[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2-methoxyethyl)piperazine-1-carboxylate
CID 165138549
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165138555
(2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165138590
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxopiperazin-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139011
(2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139017
(2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139026
(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139097

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide?
The IUPAC name of N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide (CID 165139821) is N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide?
The canonical SMILES for N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide is CC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)CNC(=O)N3CCOCC3)c3ccccc3)cc2F)CC1.
What is the InChIKey of N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide?
The InChIKey is DMRWDWDGHMIMBU-DSBYRVASSA-N. The full InChI is InChI=1S/C29H34F2N4O4/c1-29(9-10-29)22-8-7-20(15-23(22)31)26(19-5-3-2-4-6-19)33-27(37)24-16-21(30)18-35(24)25(36)17-32-28(38)34-11-13-39-14-12-34/h2-8,15,21,24,26H,9-14,16-18H2,1H3,(H,32,38)(H,33,37)/t21-,24+,26+/m1/s1.
What are the key properties of N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide?
N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]morpholine-4-carboxamide is sourced from PubChem (CID 165139821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).