1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone

C23H21F2N5O2 — CID 163725775

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-c2nn(CC(=O)N3CC[C@H](N)C3)cc2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-27-20-5-3-15(10-18(20)24)23-17(14-4-6-21(32-2)19(25)9-14)12-30(28-23)13-22(31)29-8-7-16(26)11-29/h3-6,9-10,12,16H,7-8,11,13,26H2,2H3/t16-/m0/s1
InChIKeyKVLFJEUUAHHOOM-INIZCTEOSA-N
MW437.45 g/mol
LogP3.61
Rot. Bonds5

About 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone

1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone (PubChem CID 163725775) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone
PubChem CID163725775
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-c2nn(CC(=O)N3CC[C@H](N)C3)cc2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-27-20-5-3-15(10-18(20)24)23-17(14-4-6-21(32-2)19(25)9-14)12-30(28-23)13-22(31)29-8-7-16(26)11-29/h3-6,9-10,12,16H,7-8,11,13,26H2,2H3/t16-/m0/s1
InChIKeyKVLFJEUUAHHOOM-INIZCTEOSA-N
XLogP3.61
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone
CID 163821170
1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one
CID 163459084
tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate
CID 166987208
tert-butyl N-[(3R)-1-[2-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate
CID 166987167
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide
CID 140909983
[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone
CID 140910069
(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine
CID 170533953
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-1-methylpyrrol-2-yl]methanone
CID 140909847
[(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone
CID 171735103
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140909894
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119377862
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(2-methylindazol-6-yl)imidazol-4-yl]methanone
CID 140910059

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone (CID 163725775) is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone is [C-]#[N+]c1ccc(-c2nn(CC(=O)N3CC[C@H](N)C3)cc2-c2ccc(OC)c(F)c2)cc1F.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone?
The InChIKey is KVLFJEUUAHHOOM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-27-20-5-3-15(10-18(20)24)23-17(14-4-6-21(32-2)19(25)9-14)12-30(28-23)13-22(31)29-8-7-16(26)11-29/h3-6,9-10,12,16H,7-8,11,13,26H2,2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone?
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone has a molecular weight of 437.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 163725775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).