N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide

C23H19ClF3N5O2 — CID 139330009

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1oc(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C23H19ClF3N5O2/c1-10-3-17(28)31-11(2)15(10)9-30-23(33)21-20(22(26)27)32-18(34-21)6-12-4-13-7-14(24)8-29-19(13)16(25)5-12/h3-5,7-8,22H,6,9H2,1-2H3,(H2,28,31)(H,30,33)
InChIKeyMRBDDXQENRNOPL-UHFFFAOYSA-N
MW489.89 g/mol
LogP5.07
Rot. Bonds6

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 139330009) has the molecular formula C23H19ClF3N5O2 and a molecular weight of 489.89 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID139330009
Molecular FormulaC23H19ClF3N5O2
Molecular Weight489.89 g/mol
Exact Mass489.12
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1oc(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C23H19ClF3N5O2/c1-10-3-17(28)31-11(2)15(10)9-30-23(33)21-20(22(26)27)32-18(34-21)6-12-4-13-7-14(24)8-29-19(13)16(25)5-12/h3-5,7-8,22H,6,9H2,1-2H3,(H2,28,31)(H,30,33)
InChIKeyMRBDDXQENRNOPL-UHFFFAOYSA-N
XLogP5.07
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.89
LogP ≤ 55.07
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-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide (CID 139330009) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1oc(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C(F)F.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is MRBDDXQENRNOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2/c1-10-3-17(28)31-11(2)15(10)9-30-23(33)21-20(22(26)27)32-18(34-21)6-12-4-13-7-14(24)8-29-19(13)16(25)5-12/h3-5,7-8,22H,6,9H2,1-2H3,(H2,28,31)(H,30,33).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 489.89 g/mol, XLogP of 5.07, 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-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 139330009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).