(2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide

C22H21F3N2O2 — CID 162389653

IUPAC(2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H21F3N2O2/c1-11(28)22(29)26-10-12-6-14(7-12)19-17-8-16(24)9-18(25)21(17)27-20(19)13-2-4-15(23)5-3-13/h2-5,8-9,11-12,14,27-28H,6-7,10H2,1H3,(H,26,29)/t11-,12?,14?/m0/s1
InChIKeyILSGYPZDQLOKNF-DCBWTQNWSA-N
MW402.42 g/mol
LogP4.24
Rot. Bonds5

About (2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide

(2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide (PubChem CID 162389653) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide
PubChem CID162389653
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H21F3N2O2/c1-11(28)22(29)26-10-12-6-14(7-12)19-17-8-16(24)9-18(25)21(17)27-20(19)13-2-4-15(23)5-3-13/h2-5,8-9,11-12,14,27-28H,6-7,10H2,1H3,(H,26,29)/t11-,12?,14?/m0/s1
InChIKeyILSGYPZDQLOKNF-DCBWTQNWSA-N
XLogP4.24
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxy-3-methylbutanamide
CID 162390081
(2R)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-methoxypropanamide
CID 166579586
(2R)-N-[[3-[5,7-difluoro-2-(4-methylphenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-methoxypropanamide
CID 162389513
N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-(methanesulfonamido)propanamide
CID 166579513
(2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide
CID 166579563
3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 156816020
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 156816112
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(2-hydroxyethyl)urea
CID 156816001
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(1-hydroxycyclopropyl)methyl]urea
CID 156816375
1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-(3-hydroxycyclobutyl)urea
CID 166008677
(2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide
CID 156815947
(4R)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-4-fluoropyrrolidine-2-carboxamide
CID 162389727

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide (CID 162389653) is (2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide is C[C@H](O)C(=O)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of (2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide?
The InChIKey is ILSGYPZDQLOKNF-DCBWTQNWSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-11(28)22(29)26-10-12-6-14(7-12)19-17-8-16(24)9-18(25)21(17)27-20(19)13-2-4-15(23)5-3-13/h2-5,8-9,11-12,14,27-28H,6-7,10H2,1H3,(H,26,29)/t11-,12?,14?/m0/s1.
What are the key properties of (2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide?
(2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide has a molecular weight of 402.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 162389653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).