tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate

C28H30FN5O2 — CID 142678016

IUPACtert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1cnn(-c2ccc(-c3ccccc3)nc2)c1-c1ccccc1F
InChIInChI=1S/C28H30FN5O2/c1-28(2,3)36-27(35)31-16-15-30-17-21-18-33-34(26(21)23-11-7-8-12-24(23)29)22-13-14-25(32-19-22)20-9-5-4-6-10-20/h4-14,18-19,30H,15-17H2,1-3H3,(H,31,35)
InChIKeyJSMVBTQUUCRUNA-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.35
Rot. Bonds8

About tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate

tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate (PubChem CID 142678016) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate
PubChem CID142678016
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Nametert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1cnn(-c2ccc(-c3ccccc3)nc2)c1-c1ccccc1F
InChIInChI=1S/C28H30FN5O2/c1-28(2,3)36-27(35)31-16-15-30-17-21-18-33-34(26(21)23-11-7-8-12-24(23)29)22-13-14-25(32-19-22)20-9-5-4-6-10-20/h4-14,18-19,30H,15-17H2,1-3H3,(H,31,35)
InChIKeyJSMVBTQUUCRUNA-UHFFFAOYSA-N
XLogP5.35
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate with MolForge

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Related Compounds

1-{4-[3-(4-Fluorophenyl)-1-Methyl-1h-Pyrazol-4-Yl]pyridin-2-Yl}-N-Methylmethanamine
CID 71710904
8-[[[1-(2-Fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyridin-3-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 52942650
8-[[[1-(2-Fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one
CID 52942663
8-[[[1-(2-Fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one
CID 52943793
6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate
CID 86305970
8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate
CID 86305971
7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate
CID 86305972
(2S)-2-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]amino]-N-(6-pyridin-3-yl-3-pyridinyl)propanamide
CID 117671078
8-[3-Fluoro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118408040
N-(1-benzylpyrazol-4-yl)-2-(3-pyridin-2-ylpyrazol-1-yl)acetamide
CID 141484723
1-(2-Phenylpyrazolo[1,5-a]pyridin-6-yl)-3-(pyridin-4-ylmethyl)urea
CID 150724254
N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-pyrazin-2-ylethanamine
CID 16187377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate (CID 142678016) is tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1cnn(-c2ccc(-c3ccccc3)nc2)c1-c1ccccc1F.
What is the InChIKey of tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate?
The InChIKey is JSMVBTQUUCRUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-28(2,3)36-27(35)31-16-15-30-17-21-18-33-34(26(21)23-11-7-8-12-24(23)29)22-13-14-25(32-19-22)20-9-5-4-6-10-20/h4-14,18-19,30H,15-17H2,1-3H3,(H,31,35).
What are the key properties of tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate?
tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate has a molecular weight of 487.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate is sourced from PubChem (CID 142678016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).