N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide

C23H21ClFN5O2 — CID 139330021

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1CF
InChIInChI=1S/C23H21ClFN5O2/c1-12-5-20(26)29-13(2)17(12)11-28-23(31)22-19(9-25)30-21(32-22)7-14-3-4-18-15(6-14)8-16(24)10-27-18/h3-6,8,10H,7,9,11H2,1-2H3,(H2,26,29)(H,28,31)
InChIKeyXEMYCQBTYHPSBX-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.46
Rot. Bonds6

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 139330021) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID139330021
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1CF
InChIInChI=1S/C23H21ClFN5O2/c1-12-5-20(26)29-13(2)17(12)11-28-23(31)22-19(9-25)30-21(32-22)7-14-3-4-18-15(6-14)8-16(24)10-27-18/h3-6,8,10H,7,9,11H2,1-2H3,(H2,26,29)(H,28,31)
InChIKeyXEMYCQBTYHPSBX-UHFFFAOYSA-N
XLogP4.46
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide (CID 139330021) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1CF.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is XEMYCQBTYHPSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-12-5-20(26)29-13(2)17(12)11-28-23(31)22-19(9-25)30-21(32-22)7-14-3-4-18-15(6-14)8-16(24)10-27-18/h3-6,8,10H,7,9,11H2,1-2H3,(H2,26,29)(H,28,31).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 453.91 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 139330021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).