tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate

C30H35F3N6O3 — CID 158706014

IUPACtert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/C(=CN)c2ccn3c(-c4cncc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C30H35F3N6O3/c1-29(2,3)42-28(41)38-9-6-24(7-10-38)36-18-23(15-34)21-5-11-39-26(19-37-27(39)14-21)22-12-20(16-35-17-22)13-25(40)4-8-30(31,32)33/h5,11-12,14-19,24H,4,6-10,13,34H2,1-3H3/b23-15?,36-18+
InChIKeyDKWCHKNPQZNQCI-WVOAABKHSA-N
MW584.64 g/mol
LogP5.62
Rot. Bonds8

About tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate (PubChem CID 158706014) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
PubChem CID158706014
Molecular FormulaC30H35F3N6O3
Molecular Weight584.64 g/mol
Exact Mass584.27
IUPAC Nametert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/C(=CN)c2ccn3c(-c4cncc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C30H35F3N6O3/c1-29(2,3)42-28(41)38-9-6-24(7-10-38)36-18-23(15-34)21-5-11-39-26(19-37-27(39)14-21)22-12-20(16-35-17-22)13-25(40)4-8-30(31,32)33/h5,11-12,14-19,24H,4,6-10,13,34H2,1-3H3/b23-15?,36-18+
InChIKeyDKWCHKNPQZNQCI-WVOAABKHSA-N
XLogP5.62
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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2-(2-Phenyl-imidazo[1,2-a]pyridin-3-yl)-N,N-dipropyl-acetamide
CID 10520807
2-(8-acetamido-2-phenylimidazo[1,2-a]pyridin-3-yl)-N,N-dipropylacetamide
CID 10596693
N,N-dihexyl-2-(2-phenylimidazo[1,2-a]pyridin-3-yl)acetamide
CID 10598186
2-(2-phenylimidazo[1,2-a]pyridin-3-yl)-N-propylacetamide
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N,N-diethyl-2-(2-phenylimidazo[1,2-a]pyridin-3-yl)acetamide
CID 10852261
2-(8-amino-2-phenylimidazo[1,2-a]pyridin-3-yl)-N,N-dipropylacetamide
CID 11792170
methyl N-[3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
CID 10550858
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CID 13068266
ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
P2X3 antagonist 34
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate (CID 158706014) is tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/N=C/C(=CN)c2ccn3c(-c4cncc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The InChIKey is DKWCHKNPQZNQCI-WVOAABKHSA-N. The full InChI is InChI=1S/C30H35F3N6O3/c1-29(2,3)42-28(41)38-9-6-24(7-10-38)36-18-23(15-34)21-5-11-39-26(19-37-27(39)14-21)22-12-20(16-35-17-22)13-25(40)4-8-30(31,32)33/h5,11-12,14-19,24H,4,6-10,13,34H2,1-3H3/b23-15?,36-18+.
What are the key properties of tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate has a molecular weight of 584.64 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-amino-2-[3-[5-(5,5,5-trifluoro-2-oxopentyl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]prop-2-enylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 158706014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).