N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide

C29H22F4N6O3 — CID 139538904

IUPACN,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide
SMILESN#Cc1ccc(Oc2ccc(C(F)(F)C(O)(CN(N)/C(=N\N)C(=O)c3ccccc3)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C29H22F4N6O3/c30-20-8-12-23(24(31)14-20)28(41,17-39(36)27(38-35)26(40)19-4-2-1-3-5-19)29(32,33)25-13-11-22(16-37-25)42-21-9-6-18(15-34)7-10-21/h1-14,16,41H,17,35-36H2/b38-27-
InChIKeyMCOLCWFIAUSDBK-SPKJYZRXSA-N
MW578.53 g/mol
LogP4.33
Rot. Bonds9

About N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide

N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide (PubChem CID 139538904) has the molecular formula C29H22F4N6O3 and a molecular weight of 578.53 g/mol. Its IUPAC name is N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide
PubChem CID139538904
Molecular FormulaC29H22F4N6O3
Molecular Weight578.53 g/mol
Exact Mass578.17
IUPAC NameN,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide
SMILESN#Cc1ccc(Oc2ccc(C(F)(F)C(O)(CN(N)/C(=N\N)C(=O)c3ccccc3)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C29H22F4N6O3/c30-20-8-12-23(24(31)14-20)28(41,17-39(36)27(38-35)26(40)19-4-2-1-3-5-19)29(32,33)25-13-11-22(16-37-25)42-21-9-6-18(15-34)7-10-21/h1-14,16,41H,17,35-36H2/b38-27-
InChIKeyMCOLCWFIAUSDBK-SPKJYZRXSA-N
XLogP4.33
TPSA150.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.53
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide?
The IUPAC name of N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide (CID 139538904) is N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide.
What is the SMILES notation for N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide?
The canonical SMILES for N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide is N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(CN(N)/C(=N\N)C(=O)c3ccccc3)c3ccc(F)cc3F)nc2)cc1.
What is the InChIKey of N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide?
The InChIKey is MCOLCWFIAUSDBK-SPKJYZRXSA-N. The full InChI is InChI=1S/C29H22F4N6O3/c30-20-8-12-23(24(31)14-20)28(41,17-39(36)27(38-35)26(40)19-4-2-1-3-5-19)29(32,33)25-13-11-22(16-37-25)42-21-9-6-18(15-34)7-10-21/h1-14,16,41H,17,35-36H2/b38-27-.
What are the key properties of N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide?
N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide has a molecular weight of 578.53 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide is sourced from PubChem (CID 139538904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).