[azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde

C50H57Cl7F3N14O6P — CID 158973044

IUPAC[azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ncc1Cl.CN1CCN(c2cc(N)c(Cl)cn2)CC1.CN1CCNCC1.Nc1cc(Cl)ncc1Cl.O=C(O)c1cc(Cl)ncc1Cl.O=CC(F)(F)F.[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10N3OP.C10H12Cl2N2O2.C10H15ClN4.C6H3Cl2NO2.C5H4Cl2N2.C5H12N2.C2HF3O/c13-14-15-17(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-10(2,3)16-9(15)14-7-4-8(12)13-5-6(7)11;1-14-2-4-15(5-3-14)10-6-9(12)8(11)7-13-10;7-4-2-9-5(8)1-3(4)6(10)11;6-3-2-9-5(7)1-4(3)8;1-7-4-2-6-3-5-7;3-2(4,5)1-6/h1-10H;4-5H,1-3H3,(H,13,14,15);6-7H,2-5H2,1H3,(H2,12,13);1-2H,(H,10,11);1-2H,(H2,8,9);6H,2-5H2,1H3;1H
InChIKeyJOBCAPCYKIQZBE-UHFFFAOYSA-N
MW1286.24 g/mol
LogP12.36
Rot. Bonds6

About [azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde

[azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde (PubChem CID 158973044) has the molecular formula C50H57Cl7F3N14O6P and a molecular weight of 1286.24 g/mol. Its IUPAC name is [azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name[azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde
PubChem CID158973044
Molecular FormulaC50H57Cl7F3N14O6P
Molecular Weight1286.24 g/mol
Exact Mass1282.21
IUPAC Name[azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ncc1Cl.CN1CCN(c2cc(N)c(Cl)cn2)CC1.CN1CCNCC1.Nc1cc(Cl)ncc1Cl.O=C(O)c1cc(Cl)ncc1Cl.O=CC(F)(F)F.[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10N3OP.C10H12Cl2N2O2.C10H15ClN4.C6H3Cl2NO2.C5H4Cl2N2.C5H12N2.C2HF3O/c13-14-15-17(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-10(2,3)16-9(15)14-7-4-8(12)13-5-6(7)11;1-14-2-4-15(5-3-14)10-6-9(12)8(11)7-13-10;7-4-2-9-5(8)1-3(4)6(10)11;6-3-2-9-5(7)1-4(3)8;1-7-4-2-6-3-5-7;3-2(4,5)1-6/h1-10H;4-5H,1-3H3,(H,13,14,15);6-7H,2-5H2,1H3,(H2,12,13);1-2H,(H,10,11);1-2H,(H2,8,9);6H,2-5H2,1H3;1H
InChIKeyJOBCAPCYKIQZBE-UHFFFAOYSA-N
XLogP12.36
TPSA283.88 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.24
LogP ≤ 512.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

tert-butyl N-[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]carbamate;3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridin-4-amine;3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid;(3S)-4-(5-chloro-6-fluoro-2-pyridinyl)-3-methylmorpholine;2,6-difluoropyridine;(3S)-4-(6-fluoro-2-pyridinyl)-3-methylmorpholine;(3S)-3-methylmorpholine;2,2,2-trifluoroacetaldehyde
CID 157838334
tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid;1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine
CID 157338651
tert-butyl N-[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]carbamate;3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridin-4-amine;3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid;(3S)-4-(5-chloro-6-fluoro-2-pyridinyl)-3-methylmorpholine;2,6-difluoropyridine;(3S)-4-(6-fluoro-2-pyridinyl)-3-methylmorpholine;(3S)-3-methylmorpholine
CID 158151285
tert-butyl N-[3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]carbamate;3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridin-4-amine;3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid;1-(5-chloro-6-fluoro-2-pyridinyl)-4-methyl-1,4-diazepane;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)-4-methyl-1,4-diazepane;1-methyl-1,4-diazepane
CID 161979905
azetidine;6-(azetidin-1-yl)-3-chloro-2-fluoropyridin-4-amine;6-(azetidin-1-yl)-3-chloro-2-fluoropyridine;6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid;2-(azetidin-1-yl)-6-fluoropyridine;tert-butyl N-[6-(azetidin-1-yl)-3-chloro-2-fluoro-4-pyridinyl]carbamate;2,6-difluoropyridine;hydrochloride
CID 162083687

Frequently Asked Questions

What is the IUPAC name of [azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of [azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde (CID 158973044) is [azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for [azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for [azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)Nc1cc(Cl)ncc1Cl.CN1CCN(c2cc(N)c(Cl)cn2)CC1.CN1CCNCC1.Nc1cc(Cl)ncc1Cl.O=C(O)c1cc(Cl)ncc1Cl.O=CC(F)(F)F.[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde?
The InChIKey is JOBCAPCYKIQZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N3OP.C10H12Cl2N2O2.C10H15ClN4.C6H3Cl2NO2.C5H4Cl2N2.C5H12N2.C2HF3O/c13-14-15-17(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-10(2,3)16-9(15)14-7-4-8(12)13-5-6(7)11;1-14-2-4-15(5-3-14)10-6-9(12)8(11)7-13-10;7-4-2-9-5(8)1-3(4)6(10)11;6-3-2-9-5(7)1-4(3)8;1-7-4-2-6-3-5-7;3-2(4,5)1-6/h1-10H;4-5H,1-3H3,(H,13,14,15);6-7H,2-5H2,1H3,(H2,12,13);1-2H,(H,10,11);1-2H,(H2,8,9);6H,2-5H2,1H3;1H.
What are the key properties of [azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde?
[azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1286.24 g/mol, XLogP of 12.36, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [azido(phenyl)phosphoryl]benzene;tert-butyl N-(2,5-dichloro-4-pyridinyl)carbamate;5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;2,5-dichloropyridin-4-amine;2,5-dichloropyridine-4-carboxylic acid;1-methylpiperazine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158973044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).