[5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

C19H18ClF3N4O2 — CID 134547315

IUPAC[5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccnc(NC2=C(N)CN(C(=O)c3cccc(C(F)(F)F)c3Cl)CC2)c1
InChIInChI=1S/C19H18ClF3N4O2/c1-29-11-5-7-25-16(9-11)26-15-6-8-27(10-14(15)24)18(28)12-3-2-4-13(17(12)20)19(21,22)23/h2-5,7,9H,6,8,10,24H2,1H3,(H,25,26)
InChIKeyZZBHGHZKAIZAGT-UHFFFAOYSA-N
MW426.83 g/mol
LogP3.89
Rot. Bonds4

About [5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

[5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 134547315) has the molecular formula C19H18ClF3N4O2 and a molecular weight of 426.83 g/mol. Its IUPAC name is [5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
PubChem CID134547315
Molecular FormulaC19H18ClF3N4O2
Molecular Weight426.83 g/mol
Exact Mass426.11
IUPAC Name[5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccnc(NC2=C(N)CN(C(=O)c3cccc(C(F)(F)F)c3Cl)CC2)c1
InChIInChI=1S/C19H18ClF3N4O2/c1-29-11-5-7-25-16(9-11)26-15-6-8-27(10-14(15)24)18(28)12-3-2-4-13(17(12)20)19(21,22)23/h2-5,7,9H,6,8,10,24H2,1H3,(H,25,26)
InChIKeyZZBHGHZKAIZAGT-UHFFFAOYSA-N
XLogP3.89
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (CID 134547315) is [5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is COc1ccnc(NC2=C(N)CN(C(=O)c3cccc(C(F)(F)F)c3Cl)CC2)c1.
What is the InChIKey of [5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZZBHGHZKAIZAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2/c1-29-11-5-7-25-16(9-11)26-15-6-8-27(10-14(15)24)18(28)12-3-2-4-13(17(12)20)19(21,22)23/h2-5,7,9H,6,8,10,24H2,1H3,(H,25,26).
What are the key properties of [5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
[5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 426.83 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[(4-methoxy-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134547315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).