2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde

C24H28F2N6O — CID 143749288

IUPAC2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde
SMILESC/N=C(\N)c1cc(Cc2cc(F)cc(F)c2)ccc1N.O=Cc1cnn(C2CCNCC2)c1
InChIInChI=1S/C15H15F2N3.C9H13N3O/c1-20-15(19)13-7-9(2-3-14(13)18)4-10-5-11(16)8-12(17)6-10;13-7-8-5-11-12(6-8)9-1-3-10-4-2-9/h2-3,5-8H,4,18H2,1H3,(H2,19,20);5-7,9-10H,1-4H2
InChIKeyRRTPCZHWQXJPEV-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.09
Rot. Bonds5

About 2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde

2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde (PubChem CID 143749288) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde
PubChem CID143749288
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde
SMILESC/N=C(\N)c1cc(Cc2cc(F)cc(F)c2)ccc1N.O=Cc1cnn(C2CCNCC2)c1
InChIInChI=1S/C15H15F2N3.C9H13N3O/c1-20-15(19)13-7-9(2-3-14(13)18)4-10-5-11(16)8-12(17)6-10;13-7-8-5-11-12(6-8)9-1-3-10-4-2-9/h2-3,5-8H,4,18H2,1H3,(H2,19,20);5-7,9-10H,1-4H2
InChIKeyRRTPCZHWQXJPEV-UHFFFAOYSA-N
XLogP3.09
TPSA111.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;5-fluoro-2-piperidin-4-ylindazole-7-carboxamide
CID 174579006
2-(1-piperidin-4-ylpyrazol-4-yl)ethanol
CID 105449212
2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine
CID 145269397
4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline
CID 164565657
2-amino-5-(3,5-difluorophenyl)sulfanyl-N'-methylbenzenecarboximidamide
CID 144891541
N-[(4-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675797
1-[(4R)-azepan-4-yl]pyrazole-4-carboxamide
CID 95804927
1-[1-[1-[(3,5-difluorophenyl)methyl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one
CID 126945908
1-[(4S)-azepan-4-yl]pyrazol-4-amine
CID 171834882
2-ethyl-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine
CID 154930924
2-[6-amino-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridazin-3-yl]phenol
CID 175422586
2-(3,5-difluorophenyl)-1-piperidin-4-ylethanone
CID 105411850

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde?
The IUPAC name of 2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde (CID 143749288) is 2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde is C/N=C(\N)c1cc(Cc2cc(F)cc(F)c2)ccc1N.O=Cc1cnn(C2CCNCC2)c1.
What is the InChIKey of 2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde?
The InChIKey is RRTPCZHWQXJPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3.C9H13N3O/c1-20-15(19)13-7-9(2-3-14(13)18)4-10-5-11(16)8-12(17)6-10;13-7-8-5-11-12(6-8)9-1-3-10-4-2-9/h2-3,5-8H,4,18H2,1H3,(H2,19,20);5-7,9-10H,1-4H2.
What are the key properties of 2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde?
2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde has a molecular weight of 454.53 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide;1-piperidin-4-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 143749288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).