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

C20H17F6N5S — CID 137426998

IUPACN,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
SMILESN/N=C\N(N)CC(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)F)s2)cn1
InChIInChI=1S/C20H17F6N5S/c21-12-2-3-13(15(22)7-12)14(9-31(28)10-30-27)20(25,26)18-6-1-11(8-29-18)16-4-5-17(32-16)19(23)24/h1-8,10,14,19H,9,27-28H2/b30-10-
InChIKeyGGMSZUNSQQQPKE-TWUOJQIPSA-N
MW473.45 g/mol
LogP4.98
Rot. Bonds8

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

N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide (PubChem CID 137426998) has the molecular formula C20H17F6N5S and a molecular weight of 473.45 g/mol. Its IUPAC name is N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
PubChem CID137426998
Molecular FormulaC20H17F6N5S
Molecular Weight473.45 g/mol
Exact Mass473.11
IUPAC NameN,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
SMILESN/N=C\N(N)CC(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)F)s2)cn1
InChIInChI=1S/C20H17F6N5S/c21-12-2-3-13(15(22)7-12)14(9-31(28)10-30-27)20(25,26)18-6-1-11(8-29-18)16-4-5-17(32-16)19(23)24/h1-8,10,14,19H,9,27-28H2/b30-10-
InChIKeyGGMSZUNSQQQPKE-TWUOJQIPSA-N
XLogP4.98
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide (CID 137426998) is N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide is N/N=C\N(N)CC(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)F)s2)cn1.
What is the InChIKey of N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
The InChIKey is GGMSZUNSQQQPKE-TWUOJQIPSA-N. The full InChI is InChI=1S/C20H17F6N5S/c21-12-2-3-13(15(22)7-12)14(9-31(28)10-30-27)20(25,26)18-6-1-11(8-29-18)16-4-5-17(32-16)19(23)24/h1-8,10,14,19H,9,27-28H2/b30-10-.
What are the key properties of N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide?
N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide has a molecular weight of 473.45 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[3-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide is sourced from PubChem (CID 137426998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).