3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine

C22H23F3N4S — CID 143938591

IUPAC3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine
SMILES[H]/N=C/c1cc(CNCc2ccc(C(F)(F)F)cc2)c(-c2ccsc2)nc1NC(C)C
InChIInChI=1S/C22H23F3N4S/c1-14(2)28-21-17(10-26)9-18(20(29-21)16-7-8-30-13-16)12-27-11-15-3-5-19(6-4-15)22(23,24)25/h3-10,13-14,26-27H,11-12H2,1-2H3,(H,28,29)/b26-10+
InChIKeyVQQUQFKLRGXZRX-NSKAYECMSA-N
MW432.52 g/mol
LogP5.94
Rot. Bonds8

About 3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine

3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine (PubChem CID 143938591) has the molecular formula C22H23F3N4S and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine
PubChem CID143938591
Molecular FormulaC22H23F3N4S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine
SMILES[H]/N=C/c1cc(CNCc2ccc(C(F)(F)F)cc2)c(-c2ccsc2)nc1NC(C)C
InChIInChI=1S/C22H23F3N4S/c1-14(2)28-21-17(10-26)9-18(20(29-21)16-7-8-30-13-16)12-27-11-15-3-5-19(6-4-15)22(23,24)25/h3-10,13-14,26-27H,11-12H2,1-2H3,(H,28,29)/b26-10+
InChIKeyVQQUQFKLRGXZRX-NSKAYECMSA-N
XLogP5.94
TPSA60.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.94
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-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 24969792
N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 42167773
N-[(1,3-dimethyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 25217128
N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 171343898
N-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 53272771
7-methoxy-2-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-amine
CID 59804087
1-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 53274741
1-(7-methoxy-2-thiophen-3-ylquinolin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethenamine
CID 89248377
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122276862
2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 61166216
1-(4-tert-butylphenyl)-N-(thiophen-3-ylmethyl)methanamine
CID 55027547

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine?
The IUPAC name of 3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine (CID 143938591) is 3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine.
What is the SMILES notation for 3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine?
The canonical SMILES for 3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine is [H]/N=C/c1cc(CNCc2ccc(C(F)(F)F)cc2)c(-c2ccsc2)nc1NC(C)C.
What is the InChIKey of 3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine?
The InChIKey is VQQUQFKLRGXZRX-NSKAYECMSA-N. The full InChI is InChI=1S/C22H23F3N4S/c1-14(2)28-21-17(10-26)9-18(20(29-21)16-7-8-30-13-16)12-27-11-15-3-5-19(6-4-15)22(23,24)25/h3-10,13-14,26-27H,11-12H2,1-2H3,(H,28,29)/b26-10+.
What are the key properties of 3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine?
3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine has a molecular weight of 432.52 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-N-propan-2-yl-6-thiophen-3-yl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-amine is sourced from PubChem (CID 143938591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).