N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide

C22H21F4N5 — CID 137427057

IUPACN,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
SMILESN/N=C\N(N)CC(c1ccc(F)cc1F)C(F)(F)c1ccc(Cc2ccccc2)cn1
InChIInChI=1S/C22H21F4N5/c23-17-7-8-18(20(24)11-17)19(13-31(28)14-30-27)22(25,26)21-9-6-16(12-29-21)10-15-4-2-1-3-5-15/h1-9,11-12,14,19H,10,13,27-28H2/b30-14-
InChIKeyJFGPKZOLZUGTNZ-CPDSRJINSA-N
MW431.44 g/mol
LogP3.90
Rot. Bonds8

About N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide

N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide (PubChem CID 137427057) has the molecular formula C22H21F4N5 and a molecular weight of 431.44 g/mol. Its IUPAC name is N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
PubChem CID137427057
Molecular FormulaC22H21F4N5
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC NameN,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
SMILESN/N=C\N(N)CC(c1ccc(F)cc1F)C(F)(F)c1ccc(Cc2ccccc2)cn1
InChIInChI=1S/C22H21F4N5/c23-17-7-8-18(20(24)11-17)19(13-31(28)14-30-27)22(25,26)21-9-6-16(12-29-21)10-15-4-2-1-3-5-15/h1-9,11-12,14,19H,10,13,27-28H2/b30-14-
InChIKeyJFGPKZOLZUGTNZ-CPDSRJINSA-N
XLogP3.90
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide (CID 137427057) is N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide is N/N=C\N(N)CC(c1ccc(F)cc1F)C(F)(F)c1ccc(Cc2ccccc2)cn1.
What is the InChIKey of N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The InChIKey is JFGPKZOLZUGTNZ-CPDSRJINSA-N. The full InChI is InChI=1S/C22H21F4N5/c23-17-7-8-18(20(24)11-17)19(13-31(28)14-30-27)22(25,26)21-9-6-16(12-29-21)10-15-4-2-1-3-5-15/h1-9,11-12,14,19H,10,13,27-28H2/b30-14-.
What are the key properties of N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide has a molecular weight of 431.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[3-(5-benzyl-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide is sourced from PubChem (CID 137427057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).