4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C24H16F6N6 — CID 142885709

IUPAC4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILES[H]/N=C/C=C\c1[nH]nc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H16F6N6/c25-23(26,27)15-5-1-4-14(12-15)21-20(19(35-36-21)8-3-10-31)18-9-11-32-22(34-18)33-17-7-2-6-16(13-17)24(28,29)30/h1-13,31H,(H,35,36)(H,32,33,34)/b8-3-,31-10+
InChIKeyKXNODYYOKNOSOS-FJOUROQNSA-N
MW502.42 g/mol
LogP6.98
Rot. Bonds6

About 4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 142885709) has the molecular formula C24H16F6N6 and a molecular weight of 502.42 g/mol. Its IUPAC name is 4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID142885709
Molecular FormulaC24H16F6N6
Molecular Weight502.42 g/mol
Exact Mass502.13
IUPAC Name4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILES[H]/N=C/C=C\c1[nH]nc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H16F6N6/c25-23(26,27)15-5-1-4-14(12-15)21-20(19(35-36-21)8-3-10-31)18-9-11-32-22(34-18)33-17-7-2-6-16(13-17)24(28,29)30/h1-13,31H,(H,35,36)(H,32,33,34)/b8-3-,31-10+
InChIKeyKXNODYYOKNOSOS-FJOUROQNSA-N
XLogP6.98
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
CID 10413636
4-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 14347000
3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol
CID 170970775
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 46926516
4-(7-fluoro-3H-benzimidazol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970666
4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 6539406
N-(3,4-difluorophenyl)-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
CID 6539435
4-(1-methylindol-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 175832958
4-(1H-imidazo[4,5-b]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970519
5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 170970744
5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-oxazole-3-carboxylic acid
CID 129318040
4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 6539411

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 142885709) is 4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is [H]/N=C/C=C\c1[nH]nc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is KXNODYYOKNOSOS-FJOUROQNSA-N. The full InChI is InChI=1S/C24H16F6N6/c25-23(26,27)15-5-1-4-14(12-15)21-20(19(35-36-21)8-3-10-31)18-9-11-32-22(34-18)33-17-7-2-6-16(13-17)24(28,29)30/h1-13,31H,(H,35,36)(H,32,33,34)/b8-3-,31-10+.
What are the key properties of 4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 502.42 g/mol, XLogP of 6.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-3-iminoprop-1-enyl]-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142885709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).