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

C23H20ClF2N5O2 — CID 139330006

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C23H20ClF2N5O2/c1-11-5-18(27)30-12(2)16(11)10-29-23(32)21-20(22(25)26)31-19(33-21)7-13-3-4-17-14(6-13)8-15(24)9-28-17/h3-6,8-9,22H,7,10H2,1-2H3,(H2,27,30)(H,29,32)
InChIKeyVKHVCVTVSQKJII-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.93
Rot. Bonds6

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 139330006) has the molecular formula C23H20ClF2N5O2 and a molecular weight of 471.90 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID139330006
Molecular FormulaC23H20ClF2N5O2
Molecular Weight471.90 g/mol
Exact Mass471.13
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C23H20ClF2N5O2/c1-11-5-18(27)30-12(2)16(11)10-29-23(32)21-20(22(25)26)31-19(33-21)7-13-3-4-17-14(6-13)8-15(24)9-28-17/h3-6,8-9,22H,7,10H2,1-2H3,(H2,27,30)(H,29,32)
InChIKeyVKHVCVTVSQKJII-UHFFFAOYSA-N
XLogP4.93
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.93
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-(difluoromethyl)-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-(difluoromethyl)-1,3-oxazole-5-carboxamide (CID 139330006) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-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-chloroquinolin-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-chloroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is VKHVCVTVSQKJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O2/c1-11-5-18(27)30-12(2)16(11)10-29-23(32)21-20(22(25)26)31-19(33-21)7-13-3-4-17-14(6-13)8-15(24)9-28-17/h3-6,8-9,22H,7,10H2,1-2H3,(H2,27,30)(H,29,32).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 471.90 g/mol, XLogP of 4.93, 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-(difluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 139330006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).