(2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide

C27H30F4N4O3 — CID 165138916

IUPAC(2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCN(C)C(=O)NCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1
InChIInChI=1S/C27H30F4N4O3/c1-34(2)26(38)32-14-23(36)35-15-19(28)11-22(35)25(37)33-24(16-6-4-3-5-7-16)17-8-9-20(21(29)10-17)18-12-27(30,31)13-18/h3-10,18-19,22,24H,11-15H2,1-2H3,(H,32,38)(H,33,37)/t19-,22+,24-/m1/s1
InChIKeyPVTKZJUAOADKOT-WNOPAQSVSA-N
MW534.55 g/mol
LogP3.75
Rot. Bonds7

About (2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165138916) has the molecular formula C27H30F4N4O3 and a molecular weight of 534.55 g/mol. Its IUPAC name is (2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165138916
Molecular FormulaC27H30F4N4O3
Molecular Weight534.55 g/mol
Exact Mass534.23
IUPAC Name(2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCN(C)C(=O)NCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1
InChIInChI=1S/C27H30F4N4O3/c1-34(2)26(38)32-14-23(36)35-15-19(28)11-22(35)25(37)33-24(16-6-4-3-5-7-16)17-8-9-20(21(29)10-17)18-12-27(30,31)13-18/h3-10,18-19,22,24H,11-15H2,1-2H3,(H,32,38)(H,33,37)/t19-,22+,24-/m1/s1
InChIKeyPVTKZJUAOADKOT-WNOPAQSVSA-N
XLogP3.75
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165138916) is (2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide is CN(C)C(=O)NCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)c1.
What is the InChIKey of (2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is PVTKZJUAOADKOT-WNOPAQSVSA-N. The full InChI is InChI=1S/C27H30F4N4O3/c1-34(2)26(38)32-14-23(36)35-15-19(28)11-22(35)25(37)33-24(16-6-4-3-5-7-16)17-8-9-20(21(29)10-17)18-12-27(30,31)13-18/h3-10,18-19,22,24H,11-15H2,1-2H3,(H,32,38)(H,33,37)/t19-,22+,24-/m1/s1.
What are the key properties of (2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 534.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(R)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165138916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).