ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate

C30H36F2N6O4 — CID 143992796

IUPACethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESC=C(/N=C(\OC)c1cc(C)n(Cc2ccnc(NC3CCN(C(=O)OCC)CC3)c2)n1)c1ccc(OC(C)(F)F)cc1
InChIInChI=1S/C30H36F2N6O4/c1-6-41-29(39)37-15-12-24(13-16-37)35-27-18-22(11-14-33-27)19-38-20(2)17-26(36-38)28(40-5)34-21(3)23-7-9-25(10-8-23)42-30(4,31)32/h7-11,14,17-18,24H,3,6,12-13,15-16,19H2,1-2,4-5H3,(H,33,35)/b34-28-
InChIKeyGOJSPPQEZREHKJ-BFYITVNDSA-N
MW582.65 g/mol
LogP5.72
Rot. Bonds10

About ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 143992796) has the molecular formula C30H36F2N6O4 and a molecular weight of 582.65 g/mol. Its IUPAC name is ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID143992796
Molecular FormulaC30H36F2N6O4
Molecular Weight582.65 g/mol
Exact Mass582.28
IUPAC Nameethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESC=C(/N=C(\OC)c1cc(C)n(Cc2ccnc(NC3CCN(C(=O)OCC)CC3)c2)n1)c1ccc(OC(C)(F)F)cc1
InChIInChI=1S/C30H36F2N6O4/c1-6-41-29(39)37-15-12-24(13-16-37)35-27-18-22(11-14-33-27)19-38-20(2)17-26(36-38)28(40-5)34-21(3)23-7-9-25(10-8-23)42-30(4,31)32/h7-11,14,17-18,24H,3,6,12-13,15-16,19H2,1-2,4-5H3,(H,33,35)/b34-28-
InChIKeyGOJSPPQEZREHKJ-BFYITVNDSA-N
XLogP5.72
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 72202254
5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
CID 72202696
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
CID 163279041
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(2-methoxyethoxy)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25138080
methyl N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]carbamate
CID 25138083
ethyl N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]carbamate
CID 25138084
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
US9765058, Example 2-2-10
CID 86580572
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-13,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
CID 168281665
1-(2-(2-morpholinopyrimidin-4-yloxy)-5-(trifluoromethyl)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151856
1-(2-(2-morpholinopyrimidin-4-yloxy)-3,5-difluorobenzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate (CID 143992796) is ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate is C=C(/N=C(\OC)c1cc(C)n(Cc2ccnc(NC3CCN(C(=O)OCC)CC3)c2)n1)c1ccc(OC(C)(F)F)cc1.
What is the InChIKey of ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is GOJSPPQEZREHKJ-BFYITVNDSA-N. The full InChI is InChI=1S/C30H36F2N6O4/c1-6-41-29(39)37-15-12-24(13-16-37)35-27-18-22(11-14-33-27)19-38-20(2)17-26(36-38)28(40-5)34-21(3)23-7-9-25(10-8-23)42-30(4,31)32/h7-11,14,17-18,24H,3,6,12-13,15-16,19H2,1-2,4-5H3,(H,33,35)/b34-28-.
What are the key properties of ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 582.65 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[3-[N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-C-methoxycarbonimidoyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 143992796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).