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

C24H21ClFN5O4 — CID 139330029

IUPAC[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
SMILESCc1cc(NC(=O)O)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1CF
InChIInChI=1S/C24H21ClFN5O4/c1-12-5-20(31-24(33)34)29-13(2)17(12)11-28-23(32)22-19(9-26)30-21(35-22)7-14-3-4-18-15(6-14)8-16(25)10-27-18/h3-6,8,10H,7,9,11H2,1-2H3,(H,28,32)(H,29,31)(H,33,34)
InChIKeyCFGGDTBKESUOAW-UHFFFAOYSA-N
MW497.91 g/mol
LogP4.97
Rot. Bonds7

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

[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (PubChem CID 139330029) has the molecular formula C24H21ClFN5O4 and a molecular weight of 497.91 g/mol. Its IUPAC name is [5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
PubChem CID139330029
Molecular FormulaC24H21ClFN5O4
Molecular Weight497.91 g/mol
Exact Mass497.13
IUPAC Name[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
SMILESCc1cc(NC(=O)O)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1CF
InChIInChI=1S/C24H21ClFN5O4/c1-12-5-20(31-24(33)34)29-13(2)17(12)11-28-23(32)22-19(9-26)30-21(35-22)7-14-3-4-18-15(6-14)8-16(25)10-27-18/h3-6,8,10H,7,9,11H2,1-2H3,(H,28,32)(H,29,31)(H,33,34)
InChIKeyCFGGDTBKESUOAW-UHFFFAOYSA-N
XLogP4.97
TPSA130.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The IUPAC name of [5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (CID 139330029) is [5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.
What is the SMILES notation for [5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The canonical SMILES for [5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is Cc1cc(NC(=O)O)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1CF.
What is the InChIKey of [5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The InChIKey is CFGGDTBKESUOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O4/c1-12-5-20(31-24(33)34)29-13(2)17(12)11-28-23(32)22-19(9-26)30-21(35-22)7-14-3-4-18-15(6-14)8-16(25)10-27-18/h3-6,8,10H,7,9,11H2,1-2H3,(H,28,32)(H,29,31)(H,33,34).
What are the key properties of [5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid has a molecular weight of 497.91 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is sourced from PubChem (CID 139330029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).